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ENAMINE-ZINC04218993

 MMsINC code: MMs01536075
Type: Neutral
Formula: C15H12NO3-
SMILES:   O=C(Nc1cc2c(cc1C(=O)[O-])cccc2)C1CC1
InChI:   InChI=1/C15H13NO3/c17-14(9-5-6-9)16-13-8-11-4-2-1-3-10(11)7-12(13)15(18)19/h1-4,7-9H,5-6H2,(H,16,17)(H,18,19)/p-1

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Potential Energy
Epot(MMFF94)=37.1139 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.265 g/mol  logS: -4.00356  SlogP: 1.5518  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0206494  Sterimol/B1: 2.67302  Sterimol/B2: 3.20905  Sterimol/B3: 3.91493
  Sterimol/B4: 6.14925  Sterimol/L: 14.6647 
 
 Surface and Volume Properties
  Accessible surface: 465.073  Positive charged surface: 238.532  Negative charged surface: 215.727  Volume: 240.125
  Hydrophobic surface: 322.909  Hydrophilic surface: 142.164
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 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


MMs01536076
ENAMINE-ZINC04218993