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NCID-ZINC01634319

 MMsINC code: MMs02278371
Type: Neutral
Formula: C11H17NO
SMILES:   Oc1ccc(cc1)CCC(N)CC
InChI:   InChI=1/C11H17NO/c1-2-10(12)6-3-9-4-7-11(13)8-5-9/h4-5,7-8,10,13H,2-3,6,12H2,1H3/t10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.2737 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 179.263 g/mol  logS: -1.48007  SlogP: 2.06207  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0668437  Sterimol/B1: 2.8441  Sterimol/B2: 3.25028  Sterimol/B3: 3.5308
  Sterimol/B4: 4.04162  Sterimol/L: 14.2458 
 
 Surface and Volume Properties
  Accessible surface: 417.565  Positive charged surface: 288.856  Negative charged surface: 128.709  Volume: 198.625
  Hydrophobic surface: 297.812  Hydrophilic surface: 119.753
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02278372
NCID-ZINC01634319