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AURORAFEINCHEMIE-ZINC02297847

 MMsINC code: MMs00452509
Type: Neutral
Formula: C14H21NO2
SMILES:   O(C(=O)CC(NC(Cc1ccccc1)C)C)C
InChI:   InChI=1/C14H21NO2/c1-11(9-13-7-5-4-6-8-13)15-12(2)10-14(16)17-3/h4-8,11-12,15H,9-10H2,1-3H3/t11-,12+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.8143 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.327 g/mol  logS: -2.13136  SlogP: 2.15877  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.178301  Sterimol/B1: 2.68779  Sterimol/B2: 2.95058  Sterimol/B3: 4.44233
  Sterimol/B4: 6.75865  Sterimol/L: 11.5243 
 
 Surface and Volume Properties
  Accessible surface: 451.279  Positive charged surface: 331.121  Negative charged surface: 120.157  Volume: 251.625
  Hydrophobic surface: 388.289  Hydrophilic surface: 62.99
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00452510
AURORAFEINCHEMIE-ZINC02297847