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IFLAB-ZINC04263179

 MMsINC code: MMs02031664
Type: Ionized
Formula: C18H28NO3+
SMILES:   O1C(C[NH+](CC1C)CC(O)COc1cc2CCCc2cc1)C
InChI:   InChI=1/C18H27NO3/c1-13-9-19(10-14(2)22-13)11-17(20)12-21-18-7-6-15-4-3-5-16(15)8-18/h6-8,13-14,17,20H,3-5,9-12H2,1-2H3/p+1/t13-,14-,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.1743 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.426 g/mol  logS: -3.41314  SlogP: 0.60704  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0552323  Sterimol/B1: 1.99451  Sterimol/B2: 3.11502  Sterimol/B3: 5.44402
  Sterimol/B4: 5.68929  Sterimol/L: 18.0052 
 
 Surface and Volume Properties
  Accessible surface: 598.614  Positive charged surface: 461.84  Negative charged surface: 136.774  Volume: 321.875
  Hydrophobic surface: 505.364  Hydrophilic surface: 93.25
 
 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:


MMs02031663
IFLAB-ZINC04263179