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IFLAB-ZINC04192704

 MMsINC code: MMs02027456
Type: Neutral
Formula: C15H22N2O4
SMILES:   OC(=O)C(NCCCO)CC(=O)Nc1cc(ccc1C)C
InChI:   InChI=1/C15H22N2O4/c1-10-4-5-11(2)12(8-10)17-14(19)9-13(15(20)21)16-6-3-7-18/h4-5,8,13,16,18H,3,6-7,9H2,1-2H3,(H,17,19)(H,20,21)/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.1365 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.351 g/mol  logS: -1.86529  SlogP: 1.05724  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0337553  Sterimol/B1: 2.14479  Sterimol/B2: 2.76536  Sterimol/B3: 3.00572
  Sterimol/B4: 9.64001  Sterimol/L: 14.6252 
 
 Surface and Volume Properties
  Accessible surface: 568.232  Positive charged surface: 390.984  Negative charged surface: 177.248  Volume: 287.75
  Hydrophobic surface: 394.028  Hydrophilic surface: 174.204
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  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: no related molecules available.