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PUBCHEM-ZINC02386936

 MMsINC code: MMs02886592
Type: Neutral
Formula: C13H17NO2
SMILES:   O(C(=O)CC(N)Cc1ccccc1)CC=C
InChI:   InChI=1/C13H17NO2/c1-2-8-16-13(15)10-12(14)9-11-6-4-3-5-7-11/h2-7,12H,1,8-10,14H2/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.7313 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.284 g/mol  logS: -1.89759  SlogP: 1.67567  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0549452  Sterimol/B1: 2.64781  Sterimol/B2: 3.16388  Sterimol/B3: 3.80606
  Sterimol/B4: 4.15833  Sterimol/L: 16.8631 
 
 Surface and Volume Properties
  Accessible surface: 482.365  Positive charged surface: 299.714  Negative charged surface: 182.651  Volume: 230.25
  Hydrophobic surface: 346.093  Hydrophilic surface: 136.272
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02886593
PUBCHEM-ZINC02386936