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NCID-ZINC05665018

 MMsINC code: MMs02485552
Type: Neutral
Formula: C20H17ClN2O5
SMILES:   ClC1=NOC(C1)C(NC(OCC1c2c(-c3c1cccc3)cccc2)=O)C(O)=O
InChI:   InChI=1/C20H17ClN2O5/c21-17-9-16(28-23-17)18(19(24)25)22-20(26)27-10-15-13-7-3-1-5-11(13)12-6-2-4-8-14(12)15/h1-8,15-16,18H,9-10H2,(H,22,26)(H,24,25)/t16-,18-/m0/s1

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Potential Energy
Epot(MMFF94)=88.9165 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.818 g/mol  logS: -5.49938  SlogP: 3.3195  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0305173  Sterimol/B1: 2.8026  Sterimol/B2: 3.47244  Sterimol/B3: 3.89774
  Sterimol/B4: 7.90921  Sterimol/L: 19.3053 
 
 Surface and Volume Properties
  Accessible surface: 644.218  Positive charged surface: 313.267  Negative charged surface: 320.937  Volume: 348.625
  Hydrophobic surface: 399.979  Hydrophilic surface: 244.239
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs02485553
NCID-ZINC05665018