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NANOSIN-ZINC04661853

 MMsINC code: MMs02209216
Type: Neutral
Formula: C12H19NO
SMILES:   O(CCC(CN)c1ccccc1)CC
InChI:   InChI=1/C12H19NO/c1-2-14-9-8-12(10-13)11-6-4-3-5-7-11/h3-7,12H,2,8-10,13H2,1H3/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.7741 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 193.29 g/mol  logS: -1.65745  SlogP: 2.1555  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.149877  Sterimol/B1: 3.44448  Sterimol/B2: 4.15066  Sterimol/B3: 4.50512
  Sterimol/B4: 6.16276  Sterimol/L: 12.0952 
 
 Surface and Volume Properties
  Accessible surface: 453.93  Positive charged surface: 328.301  Negative charged surface: 125.628  Volume: 216.625
  Hydrophobic surface: 363.317  Hydrophilic surface: 90.613
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02209217
NANOSIN-ZINC04661853