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AURORAFEINCHEMIE-ZINC05306154

 MMsINC code: MMs00473621
Type: Neutral
Formula: C16H20N2O3
SMILES:   OC(=O)C1CCN(CC1)C(=O)C1NCc2c(C1)cccc2
InChI:   InChI=1/C16H20N2O3/c19-15(18-7-5-11(6-8-18)16(20)21)14-9-12-3-1-2-4-13(12)10-17-14/h1-4,11,14,17H,5-10H2,(H,20,21)/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.0125 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.347 g/mol  logS: -1.68053  SlogP: 1.29047  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107368  Sterimol/B1: 2.30452  Sterimol/B2: 3.22721  Sterimol/B3: 4.23394
  Sterimol/B4: 5.95875  Sterimol/L: 15.5458 
 
 Surface and Volume Properties
  Accessible surface: 516.864  Positive charged surface: 347.056  Negative charged surface: 169.808  Volume: 276.625
  Hydrophobic surface: 368.082  Hydrophilic surface: 148.782
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs00473622
AURORAFEINCHEMIE-ZINC05306154