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CHEMBRIDGE-ZINC02274293

 MMsINC code: MMs00705816
Type: Ionized
Formula: C21H17N2O7-
SMILES:   O(C(C(=O)[O-])C)c1ccc(cc1)\C=C\1/C(=O)N(c2ccc(OC)cc2)C(=O)NC
/1=O
InChI:   InChI=1/C21H18N2O7/c1-12(20(26)27)30-16-7-3-13(4-8-16)11-17-18(24)22-21(28)23(19(17)25)14-5-9-15(29-2)10-6-14/h3-12H,1-2H3,(H,26,27)(H,22,24,28)/p-1/b17-11-/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.5111 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.374 g/mol  logS: -5.21323  SlogP: 0.8788  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0507386  Sterimol/B1: 2.594  Sterimol/B2: 4.81304  Sterimol/B3: 4.84257
  Sterimol/B4: 9.59228  Sterimol/L: 15.7973 
 
 Surface and Volume Properties
  Accessible surface: 659.277  Positive charged surface: 377.035  Negative charged surface: 282.243  Volume: 362.25
  Hydrophobic surface: 412.97  Hydrophilic surface: 246.307
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 2  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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Parent related molecule:


MMs00705815
CHEMBRIDGE-ZINC02274293