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PUBCHEM-ZINC06031560

 MMsINC code: MMs03504128
Type: Neutral
Formula: C19H28O2
SMILES:   OC1C2(C(CC1C)C1C(C3C(=CC(=O)CC3)CC1)CC2)C
InChI:   InChI=1/C19H28O2/c1-11-9-17-16-5-3-12-10-13(20)4-6-14(12)15(16)7-8-19(17,2)18(11)21/h10-11,14-18,21H,3-9H2,1-2H3/t11-,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)=87.5444 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.431 g/mol  logS: -4.15062  SlogP: 3.7351  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.117384  Sterimol/B1: 2.28697  Sterimol/B2: 3.4218  Sterimol/B3: 4.94262
  Sterimol/B4: 5.64471  Sterimol/L: 14.3918 
 
 Surface and Volume Properties
  Accessible surface: 498.293  Positive charged surface: 358.83  Negative charged surface: 139.463  Volume: 298.875
  Hydrophobic surface: 377.133  Hydrophilic surface: 121.16
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.