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IBS-ZINC02146189

 MMsINC code: MMs01795061
Type: Ionized
Formula: C23H30NO4+
SMILES:   O1C2C34C5(CC(C(=O)C)C2(OC)CC5)C([NH+](CC3)C)Cc2c4c1c(OC)cc2
InChI:   InChI=1/C23H29NO4/c1-13(25)15-12-21-7-8-23(15,27-4)20-22(21)9-10-24(2)17(21)11-14-5-6-16(26-3)19(28-20)18(14)22/h5-6,15,17,20H,7-12H2,1-4H3/p+1/t15-,17-,20+,21+,22+,23+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=194.118 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.496 g/mol  logS: -2.91832  SlogP: 1.31137  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.336505  Sterimol/B1: 2.20054  Sterimol/B2: 5.54255  Sterimol/B3: 6.64972
  Sterimol/B4: 7.63752  Sterimol/L: 12.2825 
 
 Surface and Volume Properties
  Accessible surface: 592.495  Positive charged surface: 466.462  Negative charged surface: 126.033  Volume: 373.875
  Hydrophobic surface: 503.64  Hydrophilic surface: 88.855
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 6
 
 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:


MMs01795060
IBS-ZINC02146189