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NCID-ZINC05369622

 MMsINC code: MMs02455643
Type: Neutral
Formula: C27H44O2
SMILES:   OC(=O)C1CC=2C(C3C(C4CCC(C(CCCC(C)C)C)C4(CC3)C)CC=2)CC1
InChI:   InChI=1/C27H44O2/c1-17(2)6-5-7-18(3)24-12-13-25-23-11-8-19-16-20(26(28)29)9-10-21(19)22(23)14-15-27(24,25)4/h8,17-18,20-25H,5-7,9-16H2,1-4H3,(H,28,29)/t18-,20-,21-,22-,23-,24-,25-,27+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=200.342 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.647 g/mol  logS: -10.09  SlogP: 7.3385  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0924309  Sterimol/B1: 2.37994  Sterimol/B2: 3.81418  Sterimol/B3: 5.4982
  Sterimol/B4: 8.55412  Sterimol/L: 17.2609 
 
 Surface and Volume Properties
  Accessible surface: 670.299  Positive charged surface: 498.45  Negative charged surface: 171.849  Volume: 432.5
  Hydrophobic surface: 507.277  Hydrophilic surface: 163.022
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02455644
NCID-ZINC05369622