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NCID-ZINC04743400

 MMsINC code: MMs02399470
Type: Ionized
Formula: C16H24NO5+
SMILES:   O1C2OC(OC2C(OCc2ccccc2)C1C(O)C[NH3+])(C)C
InChI:   InChI=1/C16H23NO5/c1-16(2)21-14-13(19-9-10-6-4-3-5-7-10)12(11(18)8-17)20-15(14)22-16/h3-7,11-15,18H,8-9,17H2,1-2H3/p+1/t11-,12+,13-,14+,15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.6322 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.37 g/mol  logS: -2.28222  SlogP: 0.3174  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.14651  Sterimol/B1: 2.14176  Sterimol/B2: 3.4114  Sterimol/B3: 5.24561
  Sterimol/B4: 7.76458  Sterimol/L: 15.0384 
 
 Surface and Volume Properties
  Accessible surface: 566.678  Positive charged surface: 409.083  Negative charged surface: 157.595  Volume: 300.625
  Hydrophobic surface: 395.965  Hydrophilic surface: 170.713
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs02399469
NCID-ZINC04743400