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VITASM-ZINC04704048

 MMsINC code: MMs03958702
Type: Neutral
Formula: C13H17NO3
SMILES:   OC(=O)CNC(=O)c1ccc(cc1)CCCC
InChI:   InChI=1/C13H17NO3/c1-2-3-4-10-5-7-11(8-6-10)13(17)14-9-12(15)16/h5-8H,2-4,9H2,1H3,(H,14,17)(H,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.2125 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.283 g/mol  logS: -3.54643  SlogP: 1.84357  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0398964  Sterimol/B1: 2.27051  Sterimol/B2: 2.91096  Sterimol/B3: 4.42934
  Sterimol/B4: 5.22327  Sterimol/L: 17.2094 
 
 Surface and Volume Properties
  Accessible surface: 489.622  Positive charged surface: 313.221  Negative charged surface: 176.401  Volume: 236.375
  Hydrophobic surface: 316.462  Hydrophilic surface: 173.16
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs03958703
VITASM-ZINC04704048