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NCID-ZINC04655217

 MMsINC code: MMs02392529
Type: Neutral
Formula: C19H28O3
SMILES:   OC1C2(C(CC1O)C1C(CC2)C2(C(=CC(=O)CC2)CC1)C)C
InChI:   InChI=1/C19H28O3/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/h9,13-17,21-22H,3-8,10H2,1-2H3/t13-,14-,15+,16-,17-,18-,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.864 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.43 g/mol  logS: -4.05976  SlogP: 2.85  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.210697  Sterimol/B1: 2.70335  Sterimol/B2: 3.86158  Sterimol/B3: 5.25637
  Sterimol/B4: 5.31421  Sterimol/L: 13.5364 
 
 Surface and Volume Properties
  Accessible surface: 486.905  Positive charged surface: 343.745  Negative charged surface: 143.16  Volume: 304.5
  Hydrophobic surface: 331.637  Hydrophilic surface: 155.268
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 7
 
 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.