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PUBCHEM-ZINC05275276

 MMsINC code: MMs03229845
Type: Neutral
Formula: C25H38O4
SMILES:   O(C(=O)C)C1CC2=CCC3C4CCC(C(C(OC)=O)C)C4(CCC3C2(CC1)C)C
InChI:   InChI=1/C25H38O4/c1-15(23(27)28-5)20-8-9-21-19-7-6-17-14-18(29-16(2)26)10-12-24(17,3)22(19)11-13-25(20,21)4/h6,15,18-22H,7-14H2,1-5H3/t15-,18-,19+,20+,21-,22+,24-,25+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=158.641 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.575 g/mol  logS: -6.88623  SlogP: 5.3062  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0632291  Sterimol/B1: 2.03529  Sterimol/B2: 3.44582  Sterimol/B3: 4.10487
  Sterimol/B4: 6.83834  Sterimol/L: 20.1337 
 
 Surface and Volume Properties
  Accessible surface: 649.999  Positive charged surface: 478.577  Negative charged surface: 171.422  Volume: 409.625
  Hydrophobic surface: 531.122  Hydrophilic surface: 118.877
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 8
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.