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CHEMDIV-ZINC06940643

 MMsINC code: MMs01066028
Type: Ionized
Formula: C23H33N2O4+
SMILES:   O1c2c(c3c(oc(C(=O)NCCC[NH+]4CCCCC4)c3C)cc2)C(O)CC1(C)C
InChI:   InChI=1/C23H32N2O4/c1-15-19-17(8-9-18-20(19)16(26)14-23(2,3)29-18)28-21(15)22(27)24-10-7-13-25-11-5-4-6-12-25/h8-9,16,26H,4-7,10-14H2,1-3H3,(H,24,27)/p+1/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.815 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.527 g/mol  logS: -4.94558  SlogP: 2.61992  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0427125  Sterimol/B1: 2.30228  Sterimol/B2: 2.9266  Sterimol/B3: 5.46096
  Sterimol/B4: 6.48969  Sterimol/L: 21.3051 
 
 Surface and Volume Properties
  Accessible surface: 719.291  Positive charged surface: 552.623  Negative charged surface: 160.991  Volume: 404.75
  Hydrophobic surface: 580.596  Hydrophilic surface: 138.695
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs01066027
CHEMDIV-ZINC06940643