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SIAL-ZINC04533967

 MMsINC code: MMs03918984
Type: Neutral
Formula: C19H22O3
SMILES:   O=C1CCC2C3C(C4(C(=CC(=O)C=C4)CC3)C)C(=O)CC12C
InChI:   InChI=1/C19H22O3/c1-18-8-7-12(20)9-11(18)3-4-13-14-5-6-16(22)19(14,2)10-15(21)17(13)18/h7-9,13-14,17H,3-6,10H2,1-2H3/t13-,14-,17+,18-,19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.181 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.382 g/mol  logS: -3.01647  SlogP: 3.0424  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.157262  Sterimol/B1: 2.35587  Sterimol/B2: 3.5369  Sterimol/B3: 4.76542
  Sterimol/B4: 5.49446  Sterimol/L: 13.8039 
 
 Surface and Volume Properties
  Accessible surface: 466.951  Positive charged surface: 284.132  Negative charged surface: 182.819  Volume: 287.75
  Hydrophobic surface: 328.943  Hydrophilic surface: 138.008
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.