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NCID-ZINC06004045

 MMsINC code: MMs02515219
Type: Ionized
Formula: C21H18NO9-
SMILES:   Oc1cc(ccc1O)\C=C\C(=O)NC(C(=O)[O-])COC(=O)\C=C\c1cc(O)c(O)cc
1
InChI:   InChI=1/C21H19NO9/c23-15-5-1-12(9-17(15)25)3-7-19(27)22-14(21(29)30)11-31-20(28)8-4-13-2-6-16(24)18(26)10-13/h1-10,14,23-26H,11H2,(H,22,27)(H,29,30)/p-1/b7-3+,8-4+/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.2819 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.373 g/mol  logS: -3.52721  SlogP: 0.0135  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0694252  Sterimol/B1: 3.9859  Sterimol/B2: 4.15062  Sterimol/B3: 4.53678
  Sterimol/B4: 9.08937  Sterimol/L: 18.6238 
 
 Surface and Volume Properties
  Accessible surface: 726.754  Positive charged surface: 384.149  Negative charged surface: 342.605  Volume: 373.375
  Hydrophobic surface: 391.51  Hydrophilic surface: 335.244
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  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:


MMs02515218
NCID-ZINC06004045