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PUBCHEM-ZINC06579933

 MMsINC code: MMs03806793
Type: Neutral
Formula: C13H19NO4
SMILES:   OC1C(N(CC1O)Cc1ccccc1)C(O)CO
InChI:   InChI=1/C13H19NO4/c15-8-11(17)12-13(18)10(16)7-14(12)6-9-4-2-1-3-5-9/h1-5,10-13,15-18H,6-8H2/t10-,11+,12+,13-/m1/s1

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Potential Energy
Epot(MMFF94)=94.2693 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.298 g/mol  logS: -0.59501  SlogP: -0.7878  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100723  Sterimol/B1: 2.99973  Sterimol/B2: 3.85095  Sterimol/B3: 3.93891
  Sterimol/B4: 5.86892  Sterimol/L: 13.6107 
 
 Surface and Volume Properties
  Accessible surface: 471.091  Positive charged surface: 318.825  Negative charged surface: 152.266  Volume: 245
  Hydrophobic surface: 292.796  Hydrophilic surface: 178.295
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs03806794
PUBCHEM-ZINC06579933