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NCID-ZINC05759560

 MMsINC code: MMs02495488
Type: Neutral
Formula: C11H15NO2
SMILES:   OC1CN(CC1O)Cc1ccccc1
InChI:   InChI=1/C11H15NO2/c13-10-7-12(8-11(10)14)6-9-4-2-1-3-5-9/h1-5,10-11,13-14H,6-8H2/t10-,11+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.8741 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 193.246 g/mol  logS: -1.00009  SlogP: 0.4904  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10351  Sterimol/B1: 3.08815  Sterimol/B2: 3.54545  Sterimol/B3: 3.81442
  Sterimol/B4: 4.1799  Sterimol/L: 12.3393 
 
 Surface and Volume Properties
  Accessible surface: 408.098  Positive charged surface: 286.381  Negative charged surface: 121.717  Volume: 198.75
  Hydrophobic surface: 304.064  Hydrophilic surface: 104.034
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs02495489
NCID-ZINC05759560