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NCID-ZINC05607719

 MMsINC code: MMs02480120
Type: Ionized
Formula: C23H32NO7+
SMILES:   O(C)c1c(OC)cc(cc1OC)C(OCCCC[NH2+]C(C(O)c1ccc(O)cc1)C)=O
InChI:   InChI=1/C23H31NO7/c1-15(21(26)16-7-9-18(25)10-8-16)24-11-5-6-12-31-23(27)17-13-19(28-2)22(30-4)20(14-17)29-3/h7-10,13-15,21,24-26H,5-6,11-12H2,1-4H3/p+1/t15-,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.203 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 434.509 g/mol  logS: -3.59446  SlogP: 2.136  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0445662  Sterimol/B1: 2.87069  Sterimol/B2: 2.97747  Sterimol/B3: 5.47861
  Sterimol/B4: 8.35248  Sterimol/L: 21.1594 
 
 Surface and Volume Properties
  Accessible surface: 795.329  Positive charged surface: 617.164  Negative charged surface: 178.165  Volume: 428.625
  Hydrophobic surface: 624.312  Hydrophilic surface: 171.017
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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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Parent related molecule:


MMs02480119
NCID-ZINC05607719