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PUBCHEM-ZINC06017678

 MMsINC code: MMs03493532
Type: Ionized
Formula: C18H26NO4+
SMILES:   O(C)c1c(O)c2C34C([NH+](CC3)Cc2cc1OC)CC(OC)CC4
InChI:   InChI=1/C18H25NO4/c1-21-12-4-5-18-6-7-19(14(18)9-12)10-11-8-13(22-2)17(23-3)16(20)15(11)18/h8,12,14,20H,4-7,9-10H2,1-3H3/p+1/t12-,14-,18+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.0659 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.409 g/mol  logS: -2.15114  SlogP: 1.2833  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101751  Sterimol/B1: 2.85122  Sterimol/B2: 3.5669  Sterimol/B3: 4.9817
  Sterimol/B4: 6.43619  Sterimol/L: 16.3695 
 
 Surface and Volume Properties
  Accessible surface: 549.969  Positive charged surface: 496.888  Negative charged surface: 53.0807  Volume: 316.5
  Hydrophobic surface: 481.069  Hydrophilic surface: 68.9
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 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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MMs03493531
PUBCHEM-ZINC06017678