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AURORAFEINCHEMIE-ZINC03882135

 MMsINC code: MMs00457671
Type: Ionized
Formula: C13H10NO5-
SMILES:   O1C(N2C(CCC2=O)C(=O)[O-])c2c(cccc2)C1=O
InChI:   InChI=1/C13H11NO5/c15-10-6-5-9(12(16)17)14(10)11-7-3-1-2-4-8(7)13(18)19-11/h1-4,9,11H,5-6H2,(H,16,17)/p-1/t9-,11+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.999 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.225 g/mol  logS: -2.32514  SlogP: -0.308  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.190071  Sterimol/B1: 2.44157  Sterimol/B2: 3.26422  Sterimol/B3: 4.23403
  Sterimol/B4: 6.36112  Sterimol/L: 11.9697 
 
 Surface and Volume Properties
  Accessible surface: 430.944  Positive charged surface: 221.187  Negative charged surface: 209.757  Volume: 222.75
  Hydrophobic surface: 263.421  Hydrophilic surface: 167.523
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs00457670
AURORAFEINCHEMIE-ZINC03882135