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PUBCHEM-ZINC02019486

 MMsINC code: MMs02855113
Type: Neutral
Formula: C13H19NO3
SMILES:   Oc1cc(ccc1O)C(O)CNC1CCCC1
InChI:   InChI=1/C13H19NO3/c15-11-6-5-9(7-12(11)16)13(17)8-14-10-3-1-2-4-10/h5-7,10,13-17H,1-4,8H2/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.0422 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.299 g/mol  logS: -1.15486  SlogP: 1.7589  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0786662  Sterimol/B1: 2.64565  Sterimol/B2: 3.66042  Sterimol/B3: 3.90124
  Sterimol/B4: 5.06751  Sterimol/L: 14.8928 
 
 Surface and Volume Properties
  Accessible surface: 478.813  Positive charged surface: 337.173  Negative charged surface: 141.64  Volume: 237.125
  Hydrophobic surface: 334.406  Hydrophilic surface: 144.407
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs02855114
PUBCHEM-ZINC02019486