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CHEMBRIDGE-ZINC04166310

 MMsINC code: MMs00764245
Type: Ionized
Formula: C18H30NO3+
SMILES:   O1C(C[NH+](CC1C)CC(O)COc1ccc(cc1)C(C)C)C
InChI:   InChI=1/C18H29NO3/c1-13(2)16-5-7-18(8-6-16)21-12-17(20)11-19-9-14(3)22-15(4)10-19/h5-8,13-15,17,20H,9-12H2,1-4H3/p+1/t14-,15+,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.6043 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.442 g/mol  logS: -3.55648  SlogP: 1.2418  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.036784  Sterimol/B1: 2.42002  Sterimol/B2: 2.91692  Sterimol/B3: 3.91126
  Sterimol/B4: 7.09482  Sterimol/L: 19.0601 
 
 Surface and Volume Properties
  Accessible surface: 629.172  Positive charged surface: 475.156  Negative charged surface: 154.016  Volume: 333.5
  Hydrophobic surface: 496.723  Hydrophilic surface: 132.449
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 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:


MMs00764244
CHEMBRIDGE-ZINC04166310