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IBS-ZINC02132712

 MMsINC code: MMs01793291
Type: Neutral
Formula: C18H18N2O5
SMILES:   O1C=C(C(=O)c2c1cc(OC(=O)CCCCCN)cc2)c1nocc1
InChI:   InChI=1/C18H18N2O5/c19-8-3-1-2-4-17(21)25-12-5-6-13-16(10-12)23-11-14(18(13)22)15-7-9-24-20-15/h5-7,9-11H,1-4,8,19H2

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Potential Energy
Epot(MMFF94)=80.593 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.351 g/mol  logS: -3.5833  SlogP: 2.7153  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0336592  Sterimol/B1: 2.35421  Sterimol/B2: 2.89044  Sterimol/B3: 4.76691
  Sterimol/B4: 4.96487  Sterimol/L: 22.1044 
 
 Surface and Volume Properties
  Accessible surface: 608.908  Positive charged surface: 361.402  Negative charged surface: 247.507  Volume: 315.25
  Hydrophobic surface: 447.261  Hydrophilic surface: 161.647
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs01793292
IBS-ZINC02132712