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TIMTEC-ZINC00042020

 MMsINC code: MMs03944978
Type: Neutral
Formula: C15H17NO4
SMILES:   O(CC)C=1C(=O)N(CC=1C(O)=O)CCc1ccccc1
InChI:   InChI=1/C15H17NO4/c1-2-20-13-12(15(18)19)10-16(14(13)17)9-8-11-6-4-3-5-7-11/h3-7H,2,8-10H2,1H3,(H,18,19)

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Potential Energy
Epot(MMFF94)=31.8658 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.304 g/mol  logS: -2.5602  SlogP: 1.44647  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0261584  Sterimol/B1: 2.13901  Sterimol/B2: 2.72802  Sterimol/B3: 2.9165
  Sterimol/B4: 7.80767  Sterimol/L: 16.2475 
 
 Surface and Volume Properties
  Accessible surface: 535.223  Positive charged surface: 345.028  Negative charged surface: 190.195  Volume: 266.25
  Hydrophobic surface: 376.702  Hydrophilic surface: 158.521
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs03944979
TIMTEC-ZINC00042020