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NCID-ZINC01869831

 MMsINC code: MMs02375862
Type: Neutral
Formula: C12H18N2O3
SMILES:   Oc1ccc(cc1NC=O)C(O)CNC(C)C
InChI:   InChI=1/C12H18N2O3/c1-8(2)13-6-12(17)9-3-4-11(16)10(5-9)14-7-15/h3-5,7-8,12-13,16-17H,6H2,1-2H3,(H,14,15)/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.7393 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.287 g/mol  logS: -1.31368  SlogP: 1.0874  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0725058  Sterimol/B1: 3.03855  Sterimol/B2: 3.47919  Sterimol/B3: 3.9443
  Sterimol/B4: 5.88428  Sterimol/L: 13.5512 
 
 Surface and Volume Properties
  Accessible surface: 476.852  Positive charged surface: 332.834  Negative charged surface: 144.017  Volume: 232.375
  Hydrophobic surface: 259.539  Hydrophilic surface: 217.313
 
 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


MMs02375863
NCID-ZINC01869831