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PUBCHEM-ZINC03652791

 MMsINC code: MMs03034612
Type: Ionized
Formula: C18H30NO2+
SMILES:   Oc1cc(ccc1)C(O)C[NH2+]C(CCC1CCCCC1)C
InChI:   InChI=1/C18H29NO2/c1-14(10-11-15-6-3-2-4-7-15)19-13-18(21)16-8-5-9-17(20)12-16/h5,8-9,12,14-15,18-21H,2-4,6-7,10-11,13H2,1H3/p+1/t14-,18+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.2041 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.443 g/mol  logS: -4.38197  SlogP: 2.8335  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0525733  Sterimol/B1: 2.17348  Sterimol/B2: 2.89679  Sterimol/B3: 4.4122
  Sterimol/B4: 7.69115  Sterimol/L: 18.4666 
 
 Surface and Volume Properties
  Accessible surface: 600.048  Positive charged surface: 451.351  Negative charged surface: 148.697  Volume: 321.5
  Hydrophobic surface: 485.709  Hydrophilic surface: 114.339
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs03034611
PUBCHEM-ZINC03652791