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AURORAFEINCHEMIE-ZINC04045639

 MMsINC code: MMs00464485
Type: Neutral
Formula: C17H20N2O4
SMILES:   O1C(N2C(CCC2=O)C(=O)NCC(C)C)c2c(cccc2)C1=O
InChI:   InChI=1/C17H20N2O4/c1-10(2)9-18-15(21)13-7-8-14(20)19(13)16-11-5-3-4-6-12(11)17(22)23-16/h3-6,10,13,16H,7-9H2,1-2H3,(H,18,21)/t13-,16+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.7927 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.357 g/mol  logS: -2.97217  SlogP: 1.7143  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100242  Sterimol/B1: 2.70619  Sterimol/B2: 4.67575  Sterimol/B3: 4.92189
  Sterimol/B4: 5.34189  Sterimol/L: 15.1702 
 
 Surface and Volume Properties
  Accessible surface: 549.238  Positive charged surface: 348.354  Negative charged surface: 200.883  Volume: 298.625
  Hydrophobic surface: 397.655  Hydrophilic surface: 151.583
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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: no related molecules available.