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PUBCHEM-ZINC03638923

 MMsINC code: MMs03030570
Type: Ionized
Formula: C23H30NO2+
SMILES:   Oc1cc(ccc1)C1(CCC[NH+](CC(=O)c2ccccc2)C1C)CCC
InChI:   InChI=1/C23H29NO2/c1-3-13-23(20-11-7-12-21(25)16-20)14-8-15-24(18(23)2)17-22(26)19-9-5-4-6-10-19/h4-7,9-12,16,18,25H,3,8,13-15,17H2,1-2H3/p+1/t18-,23+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.1911 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.498 g/mol  logS: -5.01707  SlogP: 3.3802  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.195714  Sterimol/B1: 2.13647  Sterimol/B2: 3.28874  Sterimol/B3: 6.3493
  Sterimol/B4: 9.02553  Sterimol/L: 16.3906 
 
 Surface and Volume Properties
  Accessible surface: 631.002  Positive charged surface: 407.755  Negative charged surface: 223.247  Volume: 376.875
  Hydrophobic surface: 519.604  Hydrophilic surface: 111.398
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs03030569
PUBCHEM-ZINC03638923