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ACROSORGANICS-ZINC02556609

 MMsINC code: MMs00014217
Type: Neutral
Formula: C13H18N2O4
SMILES:   Oc1ccc(cc1)CC(NC(=O)CN)C(OCC)=O
InChI:   InChI=1/C13H18N2O4/c1-2-19-13(18)11(15-12(17)8-14)7-9-3-5-10(16)6-4-9/h3-6,11,16H,2,7-8,14H2,1H3,(H,15,17)/t11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.3717 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.297 g/mol  logS: -1.65727  SlogP: -0.05873  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0935796  Sterimol/B1: 2.79022  Sterimol/B2: 3.07861  Sterimol/B3: 3.69992
  Sterimol/B4: 8.47821  Sterimol/L: 14.7886 
 
 Surface and Volume Properties
  Accessible surface: 523.203  Positive charged surface: 357.698  Negative charged surface: 165.505  Volume: 255.25
  Hydrophobic surface: 320.596  Hydrophilic surface: 202.607
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00014218
ACROSORGANICS-ZINC02556609