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PUBCHEM-ZINC02039583

 MMsINC code: MMs02862594
Type: Ionized
Formula: C18H22NO3+
SMILES:   O1C2C34C(C([NH+](CC3)C)Cc3c4c1c(OC)cc3)C=CC2O
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/h3-6,11-13,17,20H,7-9H2,1-2H3/p+1/t11-,12-,13-,17+,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.193 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.378 g/mol  logS: -2.03521  SlogP: 0.08397  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.158876  Sterimol/B1: 2.70878  Sterimol/B2: 3.70334  Sterimol/B3: 3.84264
  Sterimol/B4: 8.4252  Sterimol/L: 13.771 
 
 Surface and Volume Properties
  Accessible surface: 504.087  Positive charged surface: 404.223  Negative charged surface: 99.8638  Volume: 290.875
  Hydrophobic surface: 380.697  Hydrophilic surface: 123.39
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 5
 
 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:


MMs02862593
PUBCHEM-ZINC02039583