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PUBCHEM-ZINC02022220

 MMsINC code: MMs02857049
Type: Neutral
Formula: C17H25NO3
SMILES:   O=C1CC(Cc2n(CCCC)c(C)c(c12)CC(O)=O)(C)C
InChI:   InChI=1/C17H25NO3/c1-5-6-7-18-11(2)12(8-15(20)21)16-13(18)9-17(3,4)10-14(16)19/h5-10H2,1-4H3,(H,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.4082 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.391 g/mol  logS: -2.8664  SlogP: 3.64516  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132533  Sterimol/B1: 2.71455  Sterimol/B2: 4.10254  Sterimol/B3: 5.06043
  Sterimol/B4: 6.69192  Sterimol/L: 14.0027 
 
 Surface and Volume Properties
  Accessible surface: 543.705  Positive charged surface: 369.482  Negative charged surface: 174.222  Volume: 300.375
  Hydrophobic surface: 361.554  Hydrophilic surface: 182.151
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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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Ions/Tautomers related molecules


MMs02857050
PUBCHEM-ZINC02022220