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NCID-ZINC05662746

 MMsINC code: MMs02483736
Type: Neutral
Formula: C15H21NO2
SMILES:   O(C)c1ccc(cc1)\C=C/C(=O)C(CN(C)C)C
InChI:   InChI=1/C15H21NO2/c1-12(11-16(2)3)15(17)10-7-13-5-8-14(18-4)9-6-13/h5-10,12H,11H2,1-4H3/b10-7-/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.1983 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.338 g/mol  logS: -2.22757  SlogP: 2.4752  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.101879  Sterimol/B1: 2.07688  Sterimol/B2: 4.92692  Sterimol/B3: 4.9309
  Sterimol/B4: 5.46798  Sterimol/L: 14.4076 
 
 Surface and Volume Properties
  Accessible surface: 509.542  Positive charged surface: 398.037  Negative charged surface: 111.505  Volume: 265.75
  Hydrophobic surface: 469.882  Hydrophilic surface: 39.66
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs02483737
NCID-ZINC05662746