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AURORAFEINCHEMIE-ZINC02152633

 MMsINC code: MMs00451738
Type: Ionized
Formula: C13H17N2O4-
SMILES:   O(C)c1ccc(cc1)CCNC(=O)NC(C(=O)[O-])C
InChI:   InChI=1/C13H18N2O4/c1-9(12(16)17)15-13(18)14-8-7-10-3-5-11(19-2)6-4-10/h3-6,9H,7-8H2,1-2H3,(H,16,17)(H2,14,15,18)/p-1/t9-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.1405 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.289 g/mol  logS: -2.06758  SlogP: -0.32473  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0346553  Sterimol/B1: 2.228  Sterimol/B2: 2.28607  Sterimol/B3: 3.95836
  Sterimol/B4: 5.40901  Sterimol/L: 18.1882 
 
 Surface and Volume Properties
  Accessible surface: 525.285  Positive charged surface: 342.394  Negative charged surface: 182.891  Volume: 254.875
  Hydrophobic surface: 353.225  Hydrophilic surface: 172.06
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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:


MMs00451737
AURORAFEINCHEMIE-ZINC02152633