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PUBCHEM-ZINC05765313

 MMsINC code: MMs03378893
Type: Neutral
Formula: C13H21NO
SMILES:   OC(CNC(C)C)c1cc(ccc1C)C
InChI:   InChI=1/C13H21NO/c1-9(2)14-8-13(15)12-7-10(3)5-6-11(12)4/h5-7,9,13-15H,8H2,1-4H3/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.1743 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.317 g/mol  logS: -2.5251  SlogP: 2.43034  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0773645  Sterimol/B1: 2.36045  Sterimol/B2: 2.77534  Sterimol/B3: 3.9984
  Sterimol/B4: 7.11207  Sterimol/L: 13.3816 
 
 Surface and Volume Properties
  Accessible surface: 463.112  Positive charged surface: 303.151  Negative charged surface: 159.961  Volume: 234.25
  Hydrophobic surface: 376.279  Hydrophilic surface: 86.833
 
 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


MMs03378894
PUBCHEM-ZINC05765313