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NCID-ZINC01594638

 MMsINC code: MMs02248962
Type: Neutral
Formula: C11H17NO2
SMILES:   OC(C(NCc1ccccc1)CO)C
InChI:   InChI=1/C11H17NO2/c1-9(14)11(8-13)12-7-10-5-3-2-4-6-10/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)=44.6272 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 195.262 g/mol  logS: -1.04751  SlogP: 0.7843  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0752714  Sterimol/B1: 3.01433  Sterimol/B2: 3.13852  Sterimol/B3: 3.2689
  Sterimol/B4: 4.98496  Sterimol/L: 13.3165 
 
 Surface and Volume Properties
  Accessible surface: 430.389  Positive charged surface: 293.877  Negative charged surface: 136.513  Volume: 205.125
  Hydrophobic surface: 310.418  Hydrophilic surface: 119.971
 
 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


MMs02248963
NCID-ZINC01594638