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ASINEX-ZINC04697380

 MMsINC code: MMs00360905
Type: Neutral
Formula: C18H26O
SMILES:   O=C(C)c1ccc(cc1)C1CC(C)C(CC1)CCC
InChI:   InChI=1/C18H26O/c1-4-5-15-6-11-18(12-13(15)2)17-9-7-16(8-10-17)14(3)19/h7-10,13,15,18H,4-6,11-12H2,1-3H3/t13-,15+,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.6795 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.405 g/mol  logS: -6.70601  SlogP: 5.2091  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125019  Sterimol/B1: 2.1576  Sterimol/B2: 3.93697  Sterimol/B3: 4.19548
  Sterimol/B4: 7.23828  Sterimol/L: 14.4006 
 
 Surface and Volume Properties
  Accessible surface: 523.656  Positive charged surface: 351.704  Negative charged surface: 171.952  Volume: 288.75
  Hydrophobic surface: 440.009  Hydrophilic surface: 83.647
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.