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NCID-ZINC05493036

 MMsINC code: MMs02466486
Type: Neutral
Formula: C18H30O2
SMILES:   OC1CCC2C(=C1)C1(C(CC2)C(CCC1)(COC)C)C
InChI:   InChI=1/C18H30O2/c1-17(12-20-3)9-4-10-18(2)15-11-14(19)7-5-13(15)6-8-16(17)18/h11,13-14,16,19H,4-10,12H2,1-3H3/t13-,14-,16-,17+,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=152.86 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.436 g/mol  logS: -4.16827  SlogP: 3.9366  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.211283  Sterimol/B1: 2.67392  Sterimol/B2: 3.24104  Sterimol/B3: 5.14474
  Sterimol/B4: 6.12254  Sterimol/L: 13.9057 
 
 Surface and Volume Properties
  Accessible surface: 493.995  Positive charged surface: 392.065  Negative charged surface: 101.93  Volume: 294.875
  Hydrophobic surface: 409.628  Hydrophilic surface: 84.367
 
 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.