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NCID-ZINC01605261

 MMsINC code: MMs02257517
Type: Neutral
Formula: C12H17NO3
SMILES:   Oc1ccc(cc1)CC(N)C(OC(C)C)=O
InChI:   InChI=1/C12H17NO3/c1-8(2)16-12(15)11(13)7-9-3-5-10(14)6-4-9/h3-6,8,11,14H,7,13H2,1-2H3/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.0585 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 223.272 g/mol  logS: -1.81191  SlogP: 1.21357  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0568009  Sterimol/B1: 2.39237  Sterimol/B2: 2.52152  Sterimol/B3: 4.02918
  Sterimol/B4: 5.48208  Sterimol/L: 14.9657 
 
 Surface and Volume Properties
  Accessible surface: 469.636  Positive charged surface: 299.534  Negative charged surface: 170.101  Volume: 224.875
  Hydrophobic surface: 300.687  Hydrophilic surface: 168.949
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs02257518
NCID-ZINC01605261