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NCID-ZINC01869834

 MMsINC code: MMs02375866
Type: Neutral
Formula: C13H20N2O3
SMILES:   Oc1ccc(cc1NC=O)C(O)CNC(C)(C)C
InChI:   InChI=1/C13H20N2O3/c1-13(2,3)15-7-12(18)9-4-5-11(17)10(6-9)14-8-16/h4-6,8,12,15,17-18H,7H2,1-3H3,(H,14,16)/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.1402 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.314 g/mol  logS: -1.64089  SlogP: 1.4775  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0977012  Sterimol/B1: 2.24955  Sterimol/B2: 3.45599  Sterimol/B3: 4.91303
  Sterimol/B4: 5.90941  Sterimol/L: 13.8338 
 
 Surface and Volume Properties
  Accessible surface: 496.841  Positive charged surface: 337.085  Negative charged surface: 159.757  Volume: 251.75
  Hydrophobic surface: 264.051  Hydrophilic surface: 232.79
 
 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


MMs02375867
NCID-ZINC01869834