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IBS-ZINC00001212

 MMsINC code: MMs01728235
Type: Neutral
Formula: C17H21NO4
SMILES:   O(C(=O)c1ccccc1)C1CC2N(C(CC2)C1C(OC)=O)C
InChI:   InChI=1/C17H21NO4/c1-18-12-8-9-13(18)15(17(20)21-2)14(10-12)22-16(19)11-6-4-3-5-7-11/h3-7,12-15H,8-10H2,1-2H3/t12-,13+,14+,15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.33 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.358 g/mol  logS: -2.73214  SlogP: 1.8677  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.22652  Sterimol/B1: 2.5  Sterimol/B2: 3.37899  Sterimol/B3: 4.85272
  Sterimol/B4: 8.34271  Sterimol/L: 13.7213 
 
 Surface and Volume Properties
  Accessible surface: 521.085  Positive charged surface: 375.362  Negative charged surface: 145.722  Volume: 291.625
  Hydrophobic surface: 464.602  Hydrophilic surface: 56.483
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs01728236
IBS-ZINC00001212