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NANOSIN-ZINC04747167

 MMsINC code: MMs02211169
Type: Neutral
Formula: C14H19NO2
SMILES:   OC1C2CCN(CC2)C1C(O)c1ccccc1
InChI:   InChI=1/C14H19NO2/c16-13(10-4-2-1-3-5-10)12-14(17)11-6-8-15(12)9-7-11/h1-5,11-14,16-17H,6-9H2/t12-,13+,14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.4855 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.311 g/mol  logS: -1.6288  SlogP: 1.2706  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.184751  Sterimol/B1: 3.36052  Sterimol/B2: 3.56613  Sterimol/B3: 3.93552
  Sterimol/B4: 4.25978  Sterimol/L: 12.3977 
 
 Surface and Volume Properties
  Accessible surface: 429.977  Positive charged surface: 315.416  Negative charged surface: 114.561  Volume: 232.375
  Hydrophobic surface: 368.63  Hydrophilic surface: 61.347
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02211170
NANOSIN-ZINC04747167