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NCID-ZINC05275833

 MMsINC code: MMs02450810
Type: Neutral
Formula: C19H26O2
SMILES:   OC1CCC2C3C(CCC12C)C1(C(=CC(=O)CC1)C=C3)C
InChI:   InChI=1/C19H26O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3-4,11,14-17,21H,5-10H2,1-2H3/t14-,15+,16-,17+,18-,19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.1034 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.415 g/mol  logS: -3.93945  SlogP: 3.6552  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.173427  Sterimol/B1: 2.18471  Sterimol/B2: 2.5623  Sterimol/B3: 5.40933
  Sterimol/B4: 5.98014  Sterimol/L: 14.0634 
 
 Surface and Volume Properties
  Accessible surface: 477.861  Positive charged surface: 326.26  Negative charged surface: 151.601  Volume: 292.25
  Hydrophobic surface: 349.731  Hydrophilic surface: 128.13
 
 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.