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PUBCHEM-ZINC01999253

 MMsINC code: MMs02841728
Type: Neutral
Formula: C13H17NO2
SMILES:   OC(=O)C(C)c1ccc(NCC(C)=C)cc1
InChI:   InChI=1/C13H17NO2/c1-9(2)8-14-12-6-4-11(5-7-12)10(3)13(15)16/h4-7,10,14H,1,8H2,2-3H3,(H,15,16)/t10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.5605 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.284 g/mol  logS: -1.92716  SlogP: 2.8627  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.081319  Sterimol/B1: 2.14469  Sterimol/B2: 2.79045  Sterimol/B3: 4.25274
  Sterimol/B4: 4.56405  Sterimol/L: 14.8301 
 
 Surface and Volume Properties
  Accessible surface: 471.148  Positive charged surface: 295.701  Negative charged surface: 175.447  Volume: 230
  Hydrophobic surface: 310.732  Hydrophilic surface: 160.416
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02841729
PUBCHEM-ZINC01999253