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ENAMINE-ZINC05061177

 MMsINC code: MMs01580414
Type: Neutral
Formula: C17H23NO4
SMILES:   Oc1ccc(cc1)C(OCC(=O)NC1CCCC(C)C1C)=O
InChI:   InChI=1/C17H23NO4/c1-11-4-3-5-15(12(11)2)18-16(20)10-22-17(21)13-6-8-14(19)9-7-13/h6-9,11-12,15,19H,3-5,10H2,1-2H3,(H,18,20)/t11-,12+,15+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.4325 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.374 g/mol  logS: -3.76536  SlogP: 2.4899  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0429735  Sterimol/B1: 2.84016  Sterimol/B2: 3.16866  Sterimol/B3: 4.22354
  Sterimol/B4: 5.18845  Sterimol/L: 18.6343 
 
 Surface and Volume Properties
  Accessible surface: 576.134  Positive charged surface: 384.334  Negative charged surface: 191.799  Volume: 301.375
  Hydrophobic surface: 410.822  Hydrophilic surface: 165.312
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.