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NCID-ZINC04962111

 MMsINC code: MMs02418771
Type: Neutral
Formula: C19H30O3
SMILES:   OC1C2(C(CC1O)C1C(CC2)C2(C(CC(O)CC2)=CC1)C)C
InChI:   InChI=1/C19H30O3/c1-18-7-5-12(20)9-11(18)3-4-13-14(18)6-8-19(2)15(13)10-16(21)17(19)22/h3,12-17,20-22H,4-10H2,1-2H3/t12-,13-,14+,15-,16+,17+,18-,19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=139.946 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.446 g/mol  logS: -3.21242  SlogP: 2.6418  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.158001  Sterimol/B1: 2.49189  Sterimol/B2: 2.95537  Sterimol/B3: 5.28491
  Sterimol/B4: 5.79672  Sterimol/L: 13.7906 
 
 Surface and Volume Properties
  Accessible surface: 496.326  Positive charged surface: 382.436  Negative charged surface: 113.89  Volume: 311.125
  Hydrophobic surface: 333.881  Hydrophilic surface: 162.445
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 8
 
 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.