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NIH-ZINC04356434

 MMsINC code: MMs02534653
Type: Neutral
Formula: C15H18N2O5
SMILES:   O1CCN(CC1)C(=O)Cn1c2c(occ2)cc1C(OCC)=O
InChI:   InChI=1/C15H18N2O5/c1-2-21-15(19)12-9-13-11(3-6-22-13)17(12)10-14(18)16-4-7-20-8-5-16/h3,6,9H,2,4-5,7-8,10H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.6005 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.318 g/mol  logS: -2.35616  SlogP: 1.5362  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.143129  Sterimol/B1: 2.52105  Sterimol/B2: 3.28054  Sterimol/B3: 4.18242
  Sterimol/B4: 9.57306  Sterimol/L: 12.5171 
 
 Surface and Volume Properties
  Accessible surface: 520.166  Positive charged surface: 352.483  Negative charged surface: 167.683  Volume: 281
  Hydrophobic surface: 414.436  Hydrophilic surface: 105.73
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.