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PUBCHEM-ZINC06578332

 MMsINC code: MMs03805976
Type: Neutral
Formula: C15H15NO2
SMILES:   OC(=O)CN1C=CC=CC1\C=C\c1ccccc1
InChI:   InChI=1/C15H15NO2/c17-15(18)12-16-11-5-4-8-14(16)10-9-13-6-2-1-3-7-13/h1-11,14H,12H2,(H,17,18)/b10-9+/t14-/m1/s1

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Potential Energy
Epot(MMFF94)=66.662 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.29 g/mol  logS: -2.68522  SlogP: 2.5385  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101855  Sterimol/B1: 3.21956  Sterimol/B2: 4.5052  Sterimol/B3: 4.62762
  Sterimol/B4: 4.7118  Sterimol/L: 14.4004 
 
 Surface and Volume Properties
  Accessible surface: 487.486  Positive charged surface: 287.489  Negative charged surface: 199.997  Volume: 245.75
  Hydrophobic surface: 375.86  Hydrophilic surface: 111.626
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03805977
PUBCHEM-ZINC06578332