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NCID-ZINC05352787

 MMsINC code: MMs02454470
Type: Ionized
Formula: C17H18NO4+
SMILES:   O1c2c(OC1)cc1CC[NH+]3C4(C(c1c2)C(=O)C(O)=C4)CCC3
InChI:   InChI=1/C17H17NO4/c19-12-8-17-3-1-4-18(17)5-2-10-6-13-14(22-9-21-13)7-11(10)15(17)16(12)20/h6-8,15,19H,1-5,9H2/p+1/t15-,17+/m0/s1

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Potential Energy
Epot(MMFF94)=76.9421 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.334 g/mol  logS: -2.51941  SlogP: 0.49707  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.211192  Sterimol/B1: 2.94335  Sterimol/B2: 3.36889  Sterimol/B3: 5.12139
  Sterimol/B4: 6.30201  Sterimol/L: 13.3624 
 
 Surface and Volume Properties
  Accessible surface: 483.614  Positive charged surface: 343.764  Negative charged surface: 139.85  Volume: 275
  Hydrophobic surface: 322.142  Hydrophilic surface: 161.472
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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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MMs02454469
NCID-ZINC05352787