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CHEMDIV-ZINC00489530

 MMsINC code: MMs00854092
Type: Neutral
Formula: C19H22O3
SMILES:   O1c2c(cc3c(occ3C(C)(C)C)c2C)C(=CC1=O)CCC
InChI:   InChI=1/C19H22O3/c1-6-7-12-8-16(20)22-18-11(2)17-14(9-13(12)18)15(10-21-17)19(3,4)5/h8-10H,6-7H2,1-5H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.1713 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.382 g/mol  logS: -7.44377  SlogP: 5.14122  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0920524  Sterimol/B1: 1.98091  Sterimol/B2: 2.94534  Sterimol/B3: 4.24973
  Sterimol/B4: 10.13  Sterimol/L: 13.2484 
 
 Surface and Volume Properties
  Accessible surface: 536.697  Positive charged surface: 330.881  Negative charged surface: 202.157  Volume: 307.25
  Hydrophobic surface: 397.047  Hydrophilic surface: 139.65
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.