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NCID-ZINC06010382

 MMsINC code: MMs02517177
Type: Ionized
Formula: C18H24NO3+
SMILES:   O(C)c1cc(OC)cc2c1C13CC(=O)CCC1C([NH2+]CC3)C2
InChI:   InChI=1/C18H23NO3/c1-21-13-7-11-8-15-14-4-3-12(20)10-18(14,5-6-19-15)17(11)16(9-13)22-2/h7,9,14-15,19H,3-6,8,10H2,1-2H3/p+1/t14-,15+,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.2785 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.394 g/mol  logS: -2.06895  SlogP: 1.20257  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.299649  Sterimol/B1: 3.52672  Sterimol/B2: 3.90189  Sterimol/B3: 5.00224
  Sterimol/B4: 6.34014  Sterimol/L: 12.2716 
 
 Surface and Volume Properties
  Accessible surface: 495.354  Positive charged surface: 413.833  Negative charged surface: 81.5212  Volume: 303.875
  Hydrophobic surface: 411.021  Hydrophilic surface: 84.333
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs02517176
NCID-ZINC06010382