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PUBCHEM-ZINC05976988

 MMsINC code: MMs03472397
Type: Neutral
Formula: C16H17NO5
SMILES:   O1c2c(cccc2)C(O)=C(\C=N/C(CC(C)C)C(O)=O)C1=O
InChI:   InChI=1/C16H17NO5/c1-9(2)7-12(15(19)20)17-8-11-14(18)10-5-3-4-6-13(10)22-16(11)21/h3-6,8-9,12,18H,7H2,1-2H3,(H,19,20)/b17-8-/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.281 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.314 g/mol  logS: -4.13725  SlogP: 2.4448  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.179801  Sterimol/B1: 2.71175  Sterimol/B2: 2.86398  Sterimol/B3: 5.65877
  Sterimol/B4: 6.83349  Sterimol/L: 13.5178 
 
 Surface and Volume Properties
  Accessible surface: 496.793  Positive charged surface: 295.327  Negative charged surface: 201.465  Volume: 277.875
  Hydrophobic surface: 299.626  Hydrophilic surface: 197.167
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs03472398
PUBCHEM-ZINC05976988