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NIH-ZINC04388609

 MMsINC code: MMs02535043
Type: Neutral
Formula: C14H18N2O5
SMILES:   o1c2cc(n(c2cc1)C)C(OC(C(=O)NCCOC)C)=O
InChI:   InChI=1/C14H18N2O5/c1-9(13(17)15-5-7-19-3)21-14(18)11-8-12-10(16(11)2)4-6-20-12/h4,6,8-9H,5,7H2,1-3H3,(H,15,17)/t9-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.1801 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.307 g/mol  logS: -2.31331  SlogP: 1.4384  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0486749  Sterimol/B1: 2.19711  Sterimol/B2: 2.97247  Sterimol/B3: 4.94873
  Sterimol/B4: 5.40586  Sterimol/L: 18.5856 
 
 Surface and Volume Properties
  Accessible surface: 562.114  Positive charged surface: 391.124  Negative charged surface: 170.99  Volume: 274.125
  Hydrophobic surface: 444.536  Hydrophilic surface: 117.578
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.