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PUBCHEM-ZINC06257469

 MMsINC code: MMs03643085
Type: Neutral
Formula: C20H30O2
SMILES:   OC1CCC2C3C(C4C(=CC3)C(C)(C)C(=O)CC4)CCC12C
InChI:   InChI=1/C20H30O2/c1-19(2)15-6-4-14-12(13(15)5-8-17(19)21)10-11-20(3)16(14)7-9-18(20)22/h6,12-14,16,18,22H,4-5,7-11H2,1-3H3/t12-,13-,14+,16-,18+,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.711 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.458 g/mol  logS: -3.71909  SlogP: 4.1252  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.286129  Sterimol/B1: 2.33164  Sterimol/B2: 4.21604  Sterimol/B3: 5.0595
  Sterimol/B4: 6.55132  Sterimol/L: 12.4468 
 
 Surface and Volume Properties
  Accessible surface: 493.592  Positive charged surface: 354.989  Negative charged surface: 138.603  Volume: 312.375
  Hydrophobic surface: 373.907  Hydrophilic surface: 119.685
 
 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.