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NCID-ZINC01711111

 MMsINC code: MMs02338219
Type: Neutral
Formula: C13H19NO4
SMILES:   O(C)c1cc(ccc1OC)CC(N)C(OCC)=O
InChI:   InChI=1/C13H19NO4/c1-4-18-13(15)10(14)7-9-5-6-11(16-2)12(8-9)17-3/h5-6,8,10H,4,7,14H2,1-3H3/t10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.7838 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.298 g/mol  logS: -1.94741  SlogP: 1.13667  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0382308  Sterimol/B1: 2.55773  Sterimol/B2: 3.12812  Sterimol/B3: 3.54722
  Sterimol/B4: 6.42416  Sterimol/L: 15.9784 
 
 Surface and Volume Properties
  Accessible surface: 514.691  Positive charged surface: 391.732  Negative charged surface: 122.959  Volume: 250.625
  Hydrophobic surface: 397.297  Hydrophilic surface: 117.394
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.