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PUBCHEM-ZINC06091784

 MMsINC code: MMs03537837
Type: Neutral
Formula: C14H19NO3
SMILES:   OC1c2c(CCC1NC1CCC1)c(O)c(O)cc2
InChI:   InChI=1/C14H19NO3/c16-12-7-5-9-10(14(12)18)4-6-11(13(9)17)15-8-2-1-3-8/h5,7-8,11,13,15-18H,1-4,6H2/t11-,13+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.9065 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.31 g/mol  logS: -1.33873  SlogP: 1.68357  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0592435  Sterimol/B1: 2.54324  Sterimol/B2: 2.77712  Sterimol/B3: 3.51429
  Sterimol/B4: 5.81776  Sterimol/L: 14.9149 
 
 Surface and Volume Properties
  Accessible surface: 474.93  Positive charged surface: 213.824  Negative charged surface: 98.8989  Volume: 243.125
  Hydrophobic surface: 335.226  Hydrophilic surface: 139.704
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03537838
PUBCHEM-ZINC06091784