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PUBCHEM-ZINC06095757

 MMsINC code: MMs03541831
Type: Neutral
Formula: C17H18N2O7
SMILES:   O1C(CO)C(O)C(O)C1N1C=CC(=O)N(CC(=O)c2ccccc2)C1=O
InChI:   InChI=1/C17H18N2O7/c20-9-12-14(23)15(24)16(26-12)18-7-6-13(22)19(17(18)25)8-11(21)10-4-2-1-3-5-10/h1-7,12,14-16,20,23-24H,8-9H2/t12-,14-,15-,16-/m1/s1

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Potential Energy
Epot(MMFF94)=80.4196 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.338 g/mol  logS: -1.86491  SlogP: -0.9138  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0652697  Sterimol/B1: 3.1382  Sterimol/B2: 3.68346  Sterimol/B3: 4.17382
  Sterimol/B4: 5.57466  Sterimol/L: 17.8952 
 
 Surface and Volume Properties
  Accessible surface: 597.251  Positive charged surface: 355.355  Negative charged surface: 241.896  Volume: 317.5
  Hydrophobic surface: 354.819  Hydrophilic surface: 242.432
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.