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NCID-ZINC05179483

 MMsINC code: MMs02445909
Type: Neutral
Formula: C20H32O
SMILES:   OCC1(C2CC=C3C(=CCC(C3)(CC)C)C2(CCC1)C)C
InChI:   InChI=1/C20H32O/c1-5-18(2)12-9-16-15(13-18)7-8-17-19(3,14-21)10-6-11-20(16,17)4/h7,9,17,21H,5-6,8,10-14H2,1-4H3/t17-,18-,19-,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.2654 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.475 g/mol  logS: -5.68412  SlogP: 5.258  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.213506  Sterimol/B1: 2.42127  Sterimol/B2: 3.8451  Sterimol/B3: 4.64068
  Sterimol/B4: 6.34556  Sterimol/L: 13.3323 
 
 Surface and Volume Properties
  Accessible surface: 515.398  Positive charged surface: 382.987  Negative charged surface: 132.411  Volume: 317.625
  Hydrophobic surface: 386.167  Hydrophilic surface: 129.231
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.