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NCID-ZINC04900138

 MMsINC code: MMs02414741
Type: Neutral
Formula: C19H26O2
SMILES:   O(C)c1cc2CCC3C4CC(O)CC4(CCC3c2cc1)C
InChI:   InChI=1/C19H26O2/c1-19-8-7-16-15-6-4-14(21-2)9-12(15)3-5-17(16)18(19)10-13(20)11-19/h4,6,9,13,16-18,20H,3,5,7-8,10-11H2,1-2H3/t13-,16+,17-,18-,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.7528 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.415 g/mol  logS: -5.25762  SlogP: 3.91217  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0790628  Sterimol/B1: 2.1905  Sterimol/B2: 4.02082  Sterimol/B3: 4.5037
  Sterimol/B4: 4.9556  Sterimol/L: 16.2707 
 
 Surface and Volume Properties
  Accessible surface: 506.288  Positive charged surface: 389.633  Negative charged surface: 116.656  Volume: 296.75
  Hydrophobic surface: 435.261  Hydrophilic surface: 71.027
 
 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.