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AURORAFEINCHEMIE-ZINC02451063

 MMsINC code: MMs00453579
Type: Neutral
Formula: C13H21NO2
SMILES:   O(Cc1ccccc1)CC(O)CNC(C)C
InChI:   InChI=1/C13H21NO2/c1-11(2)14-8-13(15)10-16-9-12-6-4-3-5-7-12/h3-7,11,13-15H,8-10H2,1-2H3/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.0686 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 223.316 g/mol  logS: -1.7199  SlogP: 1.8285  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0486605  Sterimol/B1: 2.54536  Sterimol/B2: 2.70078  Sterimol/B3: 4.179
  Sterimol/B4: 4.62058  Sterimol/L: 16.8171 
 
 Surface and Volume Properties
  Accessible surface: 513.448  Positive charged surface: 356.746  Negative charged surface: 156.702  Volume: 244.25
  Hydrophobic surface: 407.448  Hydrophilic surface: 106
 
 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


MMs00453580
AURORAFEINCHEMIE-ZINC02451063