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PUBCHEM-ZINC02017166

 MMsINC code: MMs02852997
Type: Neutral
Formula: C13H21NO
SMILES:   OC(C(NCC(C)C)C)c1ccccc1
InChI:   InChI=1/C13H21NO/c1-10(2)9-14-11(3)13(15)12-7-5-4-6-8-12/h4-8,10-11,13-15H,9H2,1-3H3/t11-,13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.5928 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.317 g/mol  logS: -1.9808  SlogP: 2.4496  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.090072  Sterimol/B1: 2.80759  Sterimol/B2: 3.18828  Sterimol/B3: 4.02434
  Sterimol/B4: 4.97123  Sterimol/L: 14.6513 
 
 Surface and Volume Properties
  Accessible surface: 457.755  Positive charged surface: 295.198  Negative charged surface: 162.558  Volume: 231.75
  Hydrophobic surface: 358.709  Hydrophilic surface: 99.046
 
 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


MMs02852998
PUBCHEM-ZINC02017166