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ENAMINE-ZINC02639123

 MMsINC code: MMs01267853
Type: Neutral
Formula: C11H17NO2
SMILES:   OC(CNC(C)c1ccccc1)CO
InChI:   InChI=1/C11H17NO2/c1-9(12-7-11(14)8-13)10-5-3-2-4-6-10/h2-6,9,11-14H,7-8H2,1H3/t9-,11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.5202 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 195.262 g/mol  logS: -1.04751  SlogP: 0.7859  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108711  Sterimol/B1: 2.18747  Sterimol/B2: 2.48584  Sterimol/B3: 4.25497
  Sterimol/B4: 5.76376  Sterimol/L: 14.2393 
 
 Surface and Volume Properties
  Accessible surface: 436.605  Positive charged surface: 290.436  Negative charged surface: 146.169  Volume: 206.875
  Hydrophobic surface: 310.004  Hydrophilic surface: 126.601
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs01267854
ENAMINE-ZINC02639123