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CHEMBLOCK-ZINC03831218

 MMsINC code: MMs00540410
Type: Neutral
Formula: C20H26O2
SMILES:   OC1(CCC2C3C(C4C(=CC(=O)CC4)CC3)CCC12C)C#C
InChI:   InChI=1/C20H26O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,12,15-18,22H,4-11H2,2H3/t15-,16-,17+,18+,19+,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.229 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.426 g/mol  logS: -4.8675  SlogP: 3.49251  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.169099  Sterimol/B1: 2.47939  Sterimol/B2: 3.98786  Sterimol/B3: 4.18182
  Sterimol/B4: 4.96733  Sterimol/L: 14.0253 
 
 Surface and Volume Properties
  Accessible surface: 505.598  Positive charged surface: 329.142  Negative charged surface: 176.456  Volume: 304.75
  Hydrophobic surface: 407.254  Hydrophilic surface: 98.344
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.