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CHEMBLOCK-ZINC01431594

 MMsINC code: MMs00524028
Type: Neutral
Formula: C13H17NO3
SMILES:   O1CC(N=C1CCc1ccccc1)(CO)CO
InChI:   InChI=1/C13H17NO3/c15-8-13(9-16)10-17-12(14-13)7-6-11-4-2-1-3-5-11/h1-5,15-16H,6-10H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.6875 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.283 g/mol  logS: -1.54853  SlogP: 0.77127  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0991779  Sterimol/B1: 3.64004  Sterimol/B2: 3.87328  Sterimol/B3: 3.96192
  Sterimol/B4: 4.02039  Sterimol/L: 14.2638 
 
 Surface and Volume Properties
  Accessible surface: 482.21  Positive charged surface: 346.049  Negative charged surface: 136.161  Volume: 235.75
  Hydrophobic surface: 373.684  Hydrophilic surface: 108.526
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.