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CHEMDIV-ZINC06751625

 MMsINC code: MMs01014659
Type: Neutral
Formula: C17H22N2O4
SMILES:   O1c2c(N(CC1C)C(=O)N1CCC(CC1)C(O)=O)cc(cc2)C
InChI:   InChI=1/C17H22N2O4/c1-11-3-4-15-14(9-11)19(10-12(2)23-15)17(22)18-7-5-13(6-8-18)16(20)21/h3-4,9,12-13H,5-8,10H2,1-2H3,(H,20,21)/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.876 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.373 g/mol  logS: -2.52126  SlogP: 2.49892  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0860714  Sterimol/B1: 2.04954  Sterimol/B2: 3.10232  Sterimol/B3: 4.23814
  Sterimol/B4: 9.44663  Sterimol/L: 15.1987 
 
 Surface and Volume Properties
  Accessible surface: 557.465  Positive charged surface: 382.707  Negative charged surface: 174.758  Volume: 299.5
  Hydrophobic surface: 414.25  Hydrophilic surface: 143.215
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01014660
CHEMDIV-ZINC06751625