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CHEMBRIDGE-ZINC02832890

 MMsINC code: MMs00722246
Type: Neutral
Formula: C17H23NO4
SMILES:   O(C)c1ccc(cc1)\C=C\C(=O)NC(CC(C)C)C(OC)=O
InChI:   InChI=1/C17H23NO4/c1-12(2)11-15(17(20)22-4)18-16(19)10-7-13-5-8-14(21-3)9-6-13/h5-10,12,15H,11H2,1-4H3,(H,18,19)/b10-7+/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.8411 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.374 g/mol  logS: -4.0548  SlogP: 2.4123  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0749214  Sterimol/B1: 2.29746  Sterimol/B2: 3.64258  Sterimol/B3: 5.23351
  Sterimol/B4: 7.6835  Sterimol/L: 17.48 
 
 Surface and Volume Properties
  Accessible surface: 608.237  Positive charged surface: 417.688  Negative charged surface: 190.549  Volume: 311.625
  Hydrophobic surface: 492.141  Hydrophilic surface: 116.096
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.