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NCID-ZINC01570245

 MMsINC code: MMs02230639
Type: Neutral
Formula: C14H20N2O4
SMILES:   Oc1ccc(cc1)C(NC(=O)C(N)CC(C)C)C(O)=O
InChI:   InChI=1/C14H20N2O4/c1-8(2)7-11(15)13(18)16-12(14(19)20)9-3-5-10(17)6-4-9/h3-6,8,11-12,17H,7,15H2,1-2H3,(H,16,18)(H,19,20)/t11-,12+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.1088 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.324 g/mol  logS: -2.41568  SlogP: 1.103  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105825  Sterimol/B1: 2.11056  Sterimol/B2: 3.9063  Sterimol/B3: 4.83596
  Sterimol/B4: 6.25871  Sterimol/L: 13.9209 
 
 Surface and Volume Properties
  Accessible surface: 533.209  Positive charged surface: 332.546  Negative charged surface: 200.664  Volume: 269.125
  Hydrophobic surface: 282.252  Hydrophilic surface: 250.957
 
 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.