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NCID-ZINC04758881

 MMsINC code: MMs02401011
Type: Neutral
Formula: C19H28O2
SMILES:   O(C)C=1CC2=C(C3C(C4CCC(O)C4(CC3)C)CC2)CC=1
InChI:   InChI=1/C19H28O2/c1-19-10-9-15-14-6-4-13(21-2)11-12(14)3-5-16(15)17(19)7-8-18(19)20/h4,15-18,20H,3,5-11H2,1-2H3/t15-,16-,17+,18+,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.3373 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.431 g/mol  logS: -3.50969  SlogP: 4.2043  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0755086  Sterimol/B1: 1.969  Sterimol/B2: 3.6667  Sterimol/B3: 4.73066
  Sterimol/B4: 5.27451  Sterimol/L: 16.1609 
 
 Surface and Volume Properties
  Accessible surface: 517.068  Positive charged surface: 422.108  Negative charged surface: 94.9596  Volume: 302
  Hydrophobic surface: 436.041  Hydrophilic surface: 81.027
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.