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NCID-ZINC05496016

 MMsINC code: MMs02467461
Type: Neutral
Formula: C15H17NO7
SMILES:   O1C(CO)C(O)C(O)C(N2C(=O)c3c(cccc3)C2=O)C1OC
InChI:   InChI=1/C15H17NO7/c1-22-15-10(12(19)11(18)9(6-17)23-15)16-13(20)7-4-2-3-5-8(7)14(16)21/h2-5,9-12,15,17-19H,6H2,1H3/t9-,10+,11+,12-,15+/m0/s1

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Potential Energy
Epot(MMFF94)=115.48 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.301 g/mol  logS: -1.64196  SlogP: -1.2634  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.242569  Sterimol/B1: 2.50078  Sterimol/B2: 4.13475  Sterimol/B3: 5.20012
  Sterimol/B4: 6.1861  Sterimol/L: 13.9508 
 
 Surface and Volume Properties
  Accessible surface: 500.732  Positive charged surface: 363.505  Negative charged surface: 137.227  Volume: 275.75
  Hydrophobic surface: 334.91  Hydrophilic surface: 165.822
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.