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PUBCHEM-ZINC06525260

 MMsINC code: MMs03783244
Type: Neutral
Formula: C12H17NO3
SMILES:   Oc1cc(ccc1O)C(O)CN1CCCC1
InChI:   InChI=1/C12H17NO3/c14-10-4-3-9(7-11(10)15)12(16)8-13-5-1-2-6-13/h3-4,7,12,14-16H,1-2,5-6,8H2/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.2442 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 223.272 g/mol  logS: -0.88227  SlogP: 1.3225  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0755329  Sterimol/B1: 2.38573  Sterimol/B2: 3.11384  Sterimol/B3: 3.4552
  Sterimol/B4: 5.09592  Sterimol/L: 13.7644 
 
 Surface and Volume Properties
  Accessible surface: 444.893  Positive charged surface: 323.215  Negative charged surface: 121.679  Volume: 219
  Hydrophobic surface: 317.233  Hydrophilic surface: 127.66
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs03783245
PUBCHEM-ZINC06525260