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PUBCHEM-ZINC06380624

 MMsINC code: MMs03694562
Type: Neutral
Formula: C13H19NO3
SMILES:   O(C)c1ccc(cc1)CC(N)C(OCCC)=O
InChI:   InChI=1/C13H19NO3/c1-3-8-17-13(15)12(14)9-10-4-6-11(16-2)7-5-10/h4-7,12H,3,8-9,14H2,1-2H3/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.8417 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.299 g/mol  logS: -2.0988  SlogP: 1.51817  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0299901  Sterimol/B1: 2.89392  Sterimol/B2: 3.17088  Sterimol/B3: 3.65664
  Sterimol/B4: 4.65303  Sterimol/L: 17.5811 
 
 Surface and Volume Properties
  Accessible surface: 506.677  Positive charged surface: 368.679  Negative charged surface: 137.998  Volume: 244.25
  Hydrophobic surface: 394.592  Hydrophilic surface: 112.085
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs03694563
PUBCHEM-ZINC06380624