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PUBCHEM-ZINC02033145

 MMsINC code: MMs02859731
Type: Neutral
Formula: C13H21NO2
SMILES:   O(CC(O)CNC(C)C)c1cc(ccc1)C
InChI:   InChI=1/C13H21NO2/c1-10(2)14-8-12(15)9-16-13-6-4-5-11(3)7-13/h4-7,10,12,14-15H,8-9H2,1-3H3/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.4774 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 223.316 g/mol  logS: -2.128  SlogP: 1.73272  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0394885  Sterimol/B1: 2.48776  Sterimol/B2: 2.99237  Sterimol/B3: 3.63297
  Sterimol/B4: 5.39806  Sterimol/L: 16.7255 
 
 Surface and Volume Properties
  Accessible surface: 508.149  Positive charged surface: 343.488  Negative charged surface: 164.661  Volume: 244.125
  Hydrophobic surface: 402.451  Hydrophilic surface: 105.698
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs02859732
PUBCHEM-ZINC02033145