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CHEMBRIDGE-ZINC04657658

 MMsINC code: MMs00775001
Type: Ionized
Formula: C18H24NO3+
SMILES:   O(C)c1cc(OC)ccc1C[NH2+]C(C(O)c1ccccc1)C
InChI:   InChI=1/C18H23NO3/c1-13(18(20)14-7-5-4-6-8-14)19-12-15-9-10-16(21-2)11-17(15)22-3/h4-11,13,18-20H,12H2,1-3H3/p+1/t13-,18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.7383 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.394 g/mol  logS: -3.09432  SlogP: 2.2512  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0504295  Sterimol/B1: 2.12956  Sterimol/B2: 2.87915  Sterimol/B3: 4.44914
  Sterimol/B4: 7.02877  Sterimol/L: 18.7954 
 
 Surface and Volume Properties
  Accessible surface: 579.992  Positive charged surface: 428.32  Negative charged surface: 151.672  Volume: 317.625
  Hydrophobic surface: 510.413  Hydrophilic surface: 69.579
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs00775000
CHEMBRIDGE-ZINC04657658