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PUBCHEM-ZINC05234409

 MMsINC code: MMs03226621
Type: Neutral
Formula: C11H17NO
SMILES:   O(CC)c1ccc(cc1)CC(N)C
InChI:   InChI=1/C11H17NO/c1-3-13-11-6-4-10(5-7-11)8-9(2)12/h4-7,9H,3,8,12H2,1-2H3/t9-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.1729 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 179.263 g/mol  logS: -1.81607  SlogP: 1.97497  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0467859  Sterimol/B1: 2.65612  Sterimol/B2: 3.27721  Sterimol/B3: 3.31171
  Sterimol/B4: 4.32015  Sterimol/L: 14.0817 
 
 Surface and Volume Properties
  Accessible surface: 422.007  Positive charged surface: 293.63  Negative charged surface: 128.377  Volume: 198.375
  Hydrophobic surface: 326.375  Hydrophilic surface: 95.632
 
 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


MMs03226622
PUBCHEM-ZINC05234409