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PUBCHEM-ZINC03872884

 MMsINC code: MMs03081561
Type: Neutral
Formula: C34H55NO3
SMILES:   OC1CCC2C3C(CCC12C)c1c(CC3CCCCCCCCCCC(=O)N(CCCC)C)cc(O)cc1
InChI:   InChI=1/C34H55NO3/c1-4-5-22-35(3)32(38)15-13-11-9-7-6-8-10-12-14-25-23-26-24-27(36)16-17-28(26)29-20-21-34(2)30(33(25)29)18-19-31(34)37/h16-17,24-25,29-31,33,36-37H,4-15,18-23H2,1-3H3/t25-,29+,30-,31-,33+,34+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.495 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 525.818 g/mol  logS: -9.40918  SlogP: 7.99477  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0186702  Sterimol/B1: 2.84398  Sterimol/B2: 3.47545  Sterimol/B3: 4.98403
  Sterimol/B4: 10.0281  Sterimol/L: 26.9434 
 
 Surface and Volume Properties
  Accessible surface: 957.031  Positive charged surface: 763.689  Negative charged surface: 193.342  Volume: 572
  Hydrophobic surface: 804.175  Hydrophilic surface: 152.856
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.