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ACROSORGANICS-ZINC02022596

 MMsINC code: MMs00012419
Type: Neutral
Formula: C12H14N2O5
SMILES:   O(Cc1ccccc1)C(=O)NC(CC(=O)N)C(O)=O
InChI:   InChI=1/C12H14N2O5/c13-10(15)6-9(11(16)17)14-12(18)19-7-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H2,13,15)(H,14,18)(H,16,17)/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=16.6478 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.253 g/mol  logS: -1.76415  SlogP: 0.5078  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0553261  Sterimol/B1: 2.38407  Sterimol/B2: 4.19979  Sterimol/B3: 4.37528
  Sterimol/B4: 5.37183  Sterimol/L: 14.4372 
 
 Surface and Volume Properties
  Accessible surface: 507.005  Positive charged surface: 303.297  Negative charged surface: 203.708  Volume: 235.375
  Hydrophobic surface: 263.626  Hydrophilic surface: 243.379
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  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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Ions/Tautomers related molecules


MMs00012420
ACROSORGANICS-ZINC02022596