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NCID-ZINC04758467

 MMsINC code: MMs02400738
Type: Neutral
Formula: C27H40O3
SMILES:   OC1CC2CC(CCC2C2CCC(C(CCC(=O)c3ccccc3)C)C12C)CCO
InChI:   InChI=1/C27H40O3/c1-18(8-13-25(29)20-6-4-3-5-7-20)23-11-12-24-22-10-9-19(14-15-28)16-21(22)17-26(30)27(23,24)2/h3-7,18-19,21-24,26,28,30H,8-17H2,1-2H3/t18-,19-,21-,22+,23+,24+,26-,27-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=178.729 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.614 g/mol  logS: -6.7982  SlogP: 5.4976  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0661215  Sterimol/B1: 2.75244  Sterimol/B2: 4.39937  Sterimol/B3: 5.10188
  Sterimol/B4: 5.76535  Sterimol/L: 22.5677 
 
 Surface and Volume Properties
  Accessible surface: 698.61  Positive charged surface: 491.416  Negative charged surface: 207.194  Volume: 430.875
  Hydrophobic surface: 546.224  Hydrophilic surface: 152.386
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.