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NCID-ZINC05732889

 MMsINC code: MMs02491776
Type: Ionized
Formula: C18H22NO3+
SMILES:   O1c2c3C45C(C([NH+](CC4)C)Cc3ccc2O)C(OC)C=CC15
InChI:   InChI=1/C18H21NO3/c1-19-8-7-18-14-6-5-13(21-2)16(18)11(19)9-10-3-4-12(20)17(22-14)15(10)18/h3-6,11,13-14,16,20H,7-9H2,1-2H3/p+1/t11-,13-,14+,16-,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.3948 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.378 g/mol  logS: -2.28791  SlogP: 0.43507  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.53237  Sterimol/B1: 4.45333  Sterimol/B2: 4.74602  Sterimol/B3: 4.96991
  Sterimol/B4: 5.68719  Sterimol/L: 11.618 
 
 Surface and Volume Properties
  Accessible surface: 489.072  Positive charged surface: 393.411  Negative charged surface: 95.6613  Volume: 291
  Hydrophobic surface: 372.367  Hydrophilic surface: 116.705
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 5
 
 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:


MMs02491775
NCID-ZINC05732889