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PHARMEK-ZINC00597013

 MMsINC code: MMs02618247
Type: Ionized
Formula: C24H30NO3+
SMILES:   O(C)c1cc2c(CC(CC3CC[NH+](CC3)Cc3ccccc3)C2=O)cc1OC
InChI:   InChI=1/C24H29NO3/c1-27-22-14-19-13-20(24(26)21(19)15-23(22)28-2)12-17-8-10-25(11-9-17)16-18-6-4-3-5-7-18/h3-7,14-15,17,20H,8-13,16H2,1-2H3/p+1/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.5061 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.508 g/mol  logS: -4.20278  SlogP: 3.21037  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0647198  Sterimol/B1: 1.98123  Sterimol/B2: 4.28572  Sterimol/B3: 4.71473
  Sterimol/B4: 7.74298  Sterimol/L: 20.3283 
 
 Surface and Volume Properties
  Accessible surface: 696.864  Positive charged surface: 532.512  Negative charged surface: 164.353  Volume: 393.75
  Hydrophobic surface: 626.429  Hydrophilic surface: 70.435
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs02618246
PHARMEK-ZINC00597013