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PUBCHEM-ZINC05857173

 MMsINC code: MMs03420332
Type: Neutral
Formula: C15H21NO2
SMILES:   O(C(=O)C1(CCCN(C1)C)c1ccccc1)CC
InChI:   InChI=1/C15H21NO2/c1-3-18-14(17)15(10-7-11-16(2)12-15)13-8-5-4-6-9-13/h4-6,8-9H,3,7,10-12H2,1-2H3/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.3204 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.338 g/mol  logS: -2.35468  SlogP: 2.2131  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.312998  Sterimol/B1: 2.43694  Sterimol/B2: 3.6697  Sterimol/B3: 4.14136
  Sterimol/B4: 9.0784  Sterimol/L: 12.0124 
 
 Surface and Volume Properties
  Accessible surface: 483.819  Positive charged surface: 358.389  Negative charged surface: 125.43  Volume: 258.75
  Hydrophobic surface: 443.521  Hydrophilic surface: 40.298
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs03420333
PUBCHEM-ZINC05857173