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MAYBRIDGE-ZINC04323460

 MMsINC code: MMs02165974
Type: Neutral
Formula: C14H14ClNO7
SMILES:   Clc1ccc(NC(=O)C(OC(=O)C)C(OC(=O)C)C(O)=O)cc1
InChI:   InChI=1/C14H14ClNO7/c1-7(17)22-11(12(14(20)21)23-8(2)18)13(19)16-10-5-3-9(15)4-6-10/h3-6,11-12H,1-2H3,(H,16,19)(H,20,21)/t11-,12+/m0/s1

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Potential Energy
Epot(MMFF94)=50.015 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.719 g/mol  logS: -3.14816  SlogP: 1.2265  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109025  Sterimol/B1: 2.20505  Sterimol/B2: 3.72308  Sterimol/B3: 3.7412
  Sterimol/B4: 9.34073  Sterimol/L: 14.8035 
 
 Surface and Volume Properties
  Accessible surface: 557.852  Positive charged surface: 269.454  Negative charged surface: 288.398  Volume: 283.625
  Hydrophobic surface: 385.164  Hydrophilic surface: 172.688
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  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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Ions/Tautomers related molecules


MMs02165975
MAYBRIDGE-ZINC04323460