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NCID-ZINC04743095

 MMsINC code: MMs02399380
Type: Neutral
Formula: C19H30O
SMILES:   OC1CCC2C3C(CCC12C)C1(C(CC3)CC=CC1)C
InChI:   InChI=1/C19H30O/c1-18-11-4-3-5-13(18)6-7-14-15-8-9-17(20)19(15,2)12-10-16(14)18/h3-4,13-17,20H,5-12H2,1-2H3/t13-,14+,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)=105.518 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.448 g/mol  logS: -5.45966  SlogP: 4.5561  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132289  Sterimol/B1: 1.969  Sterimol/B2: 3.51718  Sterimol/B3: 4.75407
  Sterimol/B4: 5.25123  Sterimol/L: 14.1713 
 
 Surface and Volume Properties
  Accessible surface: 480.575  Positive charged surface: 367.63  Negative charged surface: 112.945  Volume: 294.625
  Hydrophobic surface: 381.574  Hydrophilic surface: 99.001
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 7
 
 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.