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PUBCHEM-ZINC06482230

 MMsINC code: MMs03758583
Type: Neutral
Formula: C19H25N3O7
SMILES:   O1C(C=CC1N1C=C(\C=C\C(=O)NCCCCCC(OC)=O)C(=O)NC1=O)CO
InChI:   InChI=1/C19H25N3O7/c1-28-17(25)5-3-2-4-10-20-15(24)8-6-13-11-22(19(27)21-18(13)26)16-9-7-14(12-23)29-16/h6-9,11,14,16,23H,2-5,10,12H2,1H3,(H,20,24)(H,21,26,27)/b8-6+/t14-,16+/m0/s1

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Potential Energy
Epot(MMFF94)=55.0101 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.423 g/mol  logS: -2.36593  SlogP: 0.1013  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0262894  Sterimol/B1: 3.52074  Sterimol/B2: 3.73999  Sterimol/B3: 3.74796
  Sterimol/B4: 5.18081  Sterimol/L: 24.0737 
 
 Surface and Volume Properties
  Accessible surface: 712.735  Positive charged surface: 505.463  Negative charged surface: 207.272  Volume: 369
  Hydrophobic surface: 436.886  Hydrophilic surface: 275.849
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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.