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CHEMDIV-ZINC04148922

 MMsINC code: MMs00929540
Type: Neutral
Formula: C17H23NO5
SMILES:   O=C1c2c([nH]c(C(OC(CC)C)=O)c2C)CC(C)C1C(OC)=O
InChI:   InChI=1/C17H23NO5/c1-6-9(3)23-17(21)14-10(4)13-11(18-14)7-8(2)12(15(13)19)16(20)22-5/h8-9,12,18H,6-7H2,1-5H3/t8-,9+,12+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.8401 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.373 g/mol  logS: -2.90275  SlogP: 2.44249  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.156083  Sterimol/B1: 3.02334  Sterimol/B2: 3.27883  Sterimol/B3: 5.68737
  Sterimol/B4: 6.84807  Sterimol/L: 14.5517 
 
 Surface and Volume Properties
  Accessible surface: 585.259  Positive charged surface: 421.433  Negative charged surface: 163.826  Volume: 308
  Hydrophobic surface: 420.121  Hydrophilic surface: 165.138
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.