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IFLAB-ZINC02457371

 MMsINC code: MMs01990481
Type: Neutral
Formula: C14H18N2O3
SMILES:   OC(=O)C(=O)N1CCN(CC1)c1cc(ccc1C)C
InChI:   InChI=1/C14H18N2O3/c1-10-3-4-11(2)12(9-10)15-5-7-16(8-6-15)13(17)14(18)19/h3-4,9H,5-8H2,1-2H3,(H,18,19)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=146.671 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.309 g/mol  logS: -2.15794  SlogP: 1.03664  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121301  Sterimol/B1: 2.14407  Sterimol/B2: 3.40848  Sterimol/B3: 4.00724
  Sterimol/B4: 7.62999  Sterimol/L: 14.3149 
 
 Surface and Volume Properties
  Accessible surface: 486.909  Positive charged surface: 327.24  Negative charged surface: 159.669  Volume: 252.75
  Hydrophobic surface: 344.264  Hydrophilic surface: 142.645
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01990482
IFLAB-ZINC02457371