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IFLAB-ZINC02701419

 MMsINC code: MMs01996207
Type: Neutral
Formula: C15H23NO2
SMILES:   O(CC(O)CNC1CCCC1)c1cc(ccc1)C
InChI:   InChI=1/C15H23NO2/c1-12-5-4-8-15(9-12)18-11-14(17)10-16-13-6-2-3-7-13/h4-5,8-9,13-14,16-17H,2-3,6-7,10-11H2,1H3/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.3145 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.354 g/mol  logS: -2.4295  SlogP: 2.26692  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0335004  Sterimol/B1: 2.37837  Sterimol/B2: 3.30806  Sterimol/B3: 3.67819
  Sterimol/B4: 5.4981  Sterimol/L: 17.7997 
 
 Surface and Volume Properties
  Accessible surface: 540.84  Positive charged surface: 385.409  Negative charged surface: 155.431  Volume: 267.375
  Hydrophobic surface: 481.522  Hydrophilic surface: 59.318
 
 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


MMs01996208
IFLAB-ZINC02701419