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IFLAB-ZINC04279953

 MMsINC code: MMs02035839
Type: Neutral
Formula: C14H20N2O4
SMILES:   OC(CNC(CC(=O)Nc1cc(ccc1)C)C(O)=O)C
InChI:   InChI=1/C14H20N2O4/c1-9-4-3-5-11(6-9)16-13(18)7-12(14(19)20)15-8-10(2)17/h3-6,10,12,15,17H,7-8H2,1-2H3,(H,16,18)(H,19,20)/t10-,12+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.4229 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.324 g/mol  logS: -1.83026  SlogP: 0.74722  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0876902  Sterimol/B1: 2.52569  Sterimol/B2: 4.53513  Sterimol/B3: 5.29868
  Sterimol/B4: 6.29609  Sterimol/L: 15.113 
 
 Surface and Volume Properties
  Accessible surface: 543.311  Positive charged surface: 360.775  Negative charged surface: 182.536  Volume: 272.375
  Hydrophobic surface: 352.451  Hydrophilic surface: 190.86
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  Acid groups: 0  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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Ions/Tautomers related molecules: no related molecules available.