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PUBCHEM-ZINC06896710

 MMsINC code: MMs03894267
Type: Neutral
Formula: C11H15NO3
SMILES:   O1CC(O)C(O)CC1Nc1ccccc1
InChI:   InChI=1/C11H15NO3/c13-9-6-11(15-7-10(9)14)12-8-4-2-1-3-5-8/h1-5,9-14H,6-7H2/t9-,10-,11-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.9091 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 209.245 g/mol  logS: -1.15024  SlogP: 0.5667  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.076927  Sterimol/B1: 2.80402  Sterimol/B2: 3.14293  Sterimol/B3: 3.55798
  Sterimol/B4: 4.26361  Sterimol/L: 13.1494 
 
 Surface and Volume Properties
  Accessible surface: 422.999  Positive charged surface: 282.211  Negative charged surface: 140.789  Volume: 202
  Hydrophobic surface: 305.312  Hydrophilic surface: 117.687
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.