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AURORAFEINCHEMIE-ZINC04064056

 MMsINC code: MMs00465194
Type: Neutral
Formula: C19H24N2O4
SMILES:   O1C(N2C(CCC2=O)C(=O)NCCCCCC)c2c(cccc2)C1=O
InChI:   InChI=1/C19H24N2O4/c1-2-3-4-7-12-20-17(23)15-10-11-16(22)21(15)18-13-8-5-6-9-14(13)19(24)25-18/h5-6,8-9,15,18H,2-4,7,10-12H2,1H3,(H,20,23)/t15-,18+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.6221 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.411 g/mol  logS: -4.31606  SlogP: 2.6386  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0501245  Sterimol/B1: 3.63776  Sterimol/B2: 3.97877  Sterimol/B3: 4.7967
  Sterimol/B4: 6.0514  Sterimol/L: 18.6368 
 
 Surface and Volume Properties
  Accessible surface: 618.182  Positive charged surface: 420.507  Negative charged surface: 197.675  Volume: 334
  Hydrophobic surface: 482.504  Hydrophilic surface: 135.678
 
 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.