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PUBCHEM-ZINC00664941

 MMsINC code: MMs02723171
Type: Ionized
Formula: C23H28NO3+
SMILES:   OC1(c2c(CCc3c1cccc3)cccc2)C(OCC1[NH+](CCCC1)C)=O
InChI:   InChI=1/C23H27NO3/c1-24-15-7-6-10-19(24)16-27-22(25)23(26)20-11-4-2-8-17(20)13-14-18-9-3-5-12-21(18)23/h2-5,8-9,11-12,19,26H,6-7,10,13-16H2,1H3/p+1/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.715 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.481 g/mol  logS: -4.80542  SlogP: 1.94294  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.181719  Sterimol/B1: 3.10459  Sterimol/B2: 3.80028  Sterimol/B3: 4.43104
  Sterimol/B4: 9.13293  Sterimol/L: 13.5065 
 
 Surface and Volume Properties
  Accessible surface: 583.619  Positive charged surface: 411.25  Negative charged surface: 172.369  Volume: 371.875
  Hydrophobic surface: 531.958  Hydrophilic surface: 51.661
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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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MMs02723170
PUBCHEM-ZINC00664941