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PUBCHEM-ZINC04098221

 MMsINC code: MMs03090867
Type: Ionized
Formula: C18H22NO3+
SMILES:   O1C2C34C(C([NH+](CC3)C)Cc3c4c1c(OC)cc3)=CCC2O
InChI:   InChI=1/C18H21NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3-4,6,12-13,17,20H,5,7-9H2,1-2H3/p+1/t12-,13+,17+,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.2352 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.378 g/mol  logS: -2.17024  SlogP: 0.22807  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.203996  Sterimol/B1: 2.38308  Sterimol/B2: 4.02157  Sterimol/B3: 4.02572
  Sterimol/B4: 7.5227  Sterimol/L: 13.5568 
 
 Surface and Volume Properties
  Accessible surface: 496.682  Positive charged surface: 405.754  Negative charged surface: 90.9279  Volume: 289.625
  Hydrophobic surface: 397.455  Hydrophilic surface: 99.227
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 4
 
 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:


MMs03090866
PUBCHEM-ZINC04098221