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NCID-ZINC01707602

 MMsINC code: MMs02335776
Type: Neutral
Formula: C11H17NO
SMILES:   OC(C(N)CCC)c1ccccc1
InChI:   InChI=1/C11H17NO/c1-2-6-10(12)11(13)9-7-4-3-5-8-9/h3-5,7-8,10-11,13H,2,6,12H2,1H3/t10-,11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.8271 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 179.263 g/mol  logS: -1.89146  SlogP: 1.9429  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0872768  Sterimol/B1: 2.74801  Sterimol/B2: 3.66071  Sterimol/B3: 3.6805
  Sterimol/B4: 3.89027  Sterimol/L: 13.5177 
 
 Surface and Volume Properties
  Accessible surface: 399.646  Positive charged surface: 265.19  Negative charged surface: 134.457  Volume: 195.875
  Hydrophobic surface: 310.495  Hydrophilic surface: 89.151
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs02335777
NCID-ZINC01707602