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PUBCHEM-ZINC02000764

 MMsINC code: MMs02843054
Type: Neutral
Formula: C11H17NO
SMILES:   OC(C(NCC)C)c1ccccc1
InChI:   InChI=1/C11H17NO/c1-3-12-9(2)11(13)10-7-5-4-6-8-10/h4-9,11-13H,3H2,1-2H3/t9-,11+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.7482 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 179.263 g/mol  logS: -1.57726  SlogP: 1.8135  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.21607  Sterimol/B1: 2.10233  Sterimol/B2: 3.16672  Sterimol/B3: 3.71779
  Sterimol/B4: 6.93752  Sterimol/L: 10.5388 
 
 Surface and Volume Properties
  Accessible surface: 396.215  Positive charged surface: 264.466  Negative charged surface: 131.749  Volume: 197.5
  Hydrophobic surface: 316.859  Hydrophilic surface: 79.356
 
 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


MMs02843055
PUBCHEM-ZINC02000764