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SIAL-ZINC04529953

 MMsINC code: MMs03917297
Type: Ionized
Formula: C15H24NO3+
SMILES:   O1CC[NH+](CC1)CC(O)COCc1ccc(cc1)C
InChI:   InChI=1/C15H23NO3/c1-13-2-4-14(5-3-13)11-19-12-15(17)10-16-6-8-18-9-7-16/h2-5,15,17H,6-12H2,1H3/p+1/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.2231 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.361 g/mol  logS: -1.93744  SlogP: 0.05402  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0528693  Sterimol/B1: 2.7932  Sterimol/B2: 3.21656  Sterimol/B3: 3.68347
  Sterimol/B4: 5.41676  Sterimol/L: 17.343 
 
 Surface and Volume Properties
  Accessible surface: 550.01  Positive charged surface: 430  Negative charged surface: 120.01  Volume: 281.375
  Hydrophobic surface: 481.207  Hydrophilic surface: 68.803
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs03917296
SIAL-ZINC04529953