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PUBCHEM-ZINC06031623

 MMsINC code: MMs03504216
Type: Ionized
Formula: C16H14ClNO7-2
SMILES:   Clc1cc(cc2c1CC(OC2=O)C)C(=O)NC(CCC(=O)[O-])C(=O)[O-]
InChI:   InChI=1/C16H16ClNO7/c1-7-4-9-10(16(24)25-7)5-8(6-11(9)17)14(21)18-12(15(22)23)2-3-13(19)20/h5-7,12H,2-4H2,1H3,(H,18,21)(H,19,20)(H,22,23)/p-2/t7-,12+/m1/s1

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Potential Energy
Epot(MMFF94)=74.0716 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.741 g/mol  logS: -3.75438  SlogP: -1.18023  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0799338  Sterimol/B1: 4.14673  Sterimol/B2: 4.41745  Sterimol/B3: 4.7606
  Sterimol/B4: 4.77444  Sterimol/L: 16.5175 
 
 Surface and Volume Properties
  Accessible surface: 579.98  Positive charged surface: 266.57  Negative charged surface: 313.41  Volume: 304.75
  Hydrophobic surface: 288.526  Hydrophilic surface: 291.454
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 4  Basic groups: 0
  Chiral centers: 2
 
 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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Parent related molecule:


MMs03504215
PUBCHEM-ZINC06031623