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NCID-ZINC05785402

 MMsINC code: MMs02497662
Type: Neutral
Formula: C30H54O2
SMILES:   Oc1c(C(CCC)CC)c(C(CCC)CC)c(C(CCC)CC)c(C(CCC)CC)c1O
InChI:   InChI=1/C30H54O2/c1-9-17-21(13-5)25-26(22(14-6)18-10-2)28(24(16-8)20-12-4)30(32)29(31)27(25)23(15-7)19-11-3/h21-24,31-32H,9-20H2,1-8H3/t21-,22+,23-,24+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=276.614 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 446.76 g/mol  logS: -12.2342  SlogP: 10.2726  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.355061  Sterimol/B1: 2.35302  Sterimol/B2: 3.61134  Sterimol/B3: 6.06699
  Sterimol/B4: 9.13103  Sterimol/L: 16.0435 
 
 Surface and Volume Properties
  Accessible surface: 691.879  Positive charged surface: 494.699  Negative charged surface: 197.18  Volume: 503.125
  Hydrophobic surface: 498.442  Hydrophilic surface: 193.437
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.