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NCID-ZINC04805030

 MMsINC code: MMs02408926
Type: Neutral
Formula: C15H17NO4
SMILES:   O(C(=O)c1ccccc1)C1CC2NC(CC2)C1C(O)=O
InChI:   InChI=1/C15H17NO4/c17-14(18)13-11-7-6-10(16-11)8-12(13)20-15(19)9-4-2-1-3-5-9/h1-5,10-13,16H,6-8H2,(H,17,18)/t10-,11+,12+,13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.7896 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.304 g/mol  logS: -2.18886  SlogP: 1.4371  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.237353  Sterimol/B1: 3.44135  Sterimol/B2: 3.9996  Sterimol/B3: 4.51863
  Sterimol/B4: 5.60213  Sterimol/L: 12.6535 
 
 Surface and Volume Properties
  Accessible surface: 467.204  Positive charged surface: 289.622  Negative charged surface: 177.582  Volume: 254.5
  Hydrophobic surface: 332.207  Hydrophilic surface: 134.997
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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: no related molecules available.