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AURORAFEINCHEMIE-ZINC04045213

 MMsINC code: MMs00464432
Type: Neutral
Formula: C17H20N2O4
SMILES:   O1C(N2C(CCC2=O)C(=O)NCCCC)c2c(cccc2)C1=O
InChI:   InChI=1/C17H20N2O4/c1-2-3-10-18-15(21)13-8-9-14(20)19(13)16-11-6-4-5-7-12(11)17(22)23-16/h4-7,13,16H,2-3,8-10H2,1H3,(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)=47.6521 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.357 g/mol  logS: -3.28562  SlogP: 1.8584  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.078227  Sterimol/B1: 3.7103  Sterimol/B2: 3.91064  Sterimol/B3: 4.15306
  Sterimol/B4: 6.40421  Sterimol/L: 16.1934 
 
 Surface and Volume Properties
  Accessible surface: 564.064  Positive charged surface: 373.756  Negative charged surface: 190.308  Volume: 299.5
  Hydrophobic surface: 424.954  Hydrophilic surface: 139.11
 
 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.