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AURORAFEINCHEMIE-ZINC02140485

 MMsINC code: MMs00451458
Type: Ionized
Formula: C21H18NO6-
SMILES:   O1c2c(ccc(OCC(=O)NC(C(=O)[O-])c3ccccc3)c2)C(C)=C(C)C1=O
InChI:   InChI=1/C21H19NO6/c1-12-13(2)21(26)28-17-10-15(8-9-16(12)17)27-11-18(23)22-19(20(24)25)14-6-4-3-5-7-14/h3-10,19H,11H2,1-2H3,(H,22,23)(H,24,25)/p-1/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.937 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.376 g/mol  logS: -5.36549  SlogP: 1.4807  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0522536  Sterimol/B1: 3.23256  Sterimol/B2: 3.68255  Sterimol/B3: 4.91167
  Sterimol/B4: 6.29659  Sterimol/L: 18.6405 
 
 Surface and Volume Properties
  Accessible surface: 651.613  Positive charged surface: 351.248  Negative charged surface: 300.366  Volume: 349.75
  Hydrophobic surface: 466.019  Hydrophilic surface: 185.594
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs00451457
AURORAFEINCHEMIE-ZINC02140485