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CHEMDIV-ZINC03646769

 MMsINC code: MMs00913547
Type: Neutral
Formula: C15H19NO5
SMILES:   O(C(=O)c1ccccc1NC(=O)CCC(C(O)=O)C)CC
InChI:   InChI=1/C15H19NO5/c1-3-21-15(20)11-6-4-5-7-12(11)16-13(17)9-8-10(2)14(18)19/h4-7,10H,3,8-9H2,1-2H3,(H,16,17)(H,18,19)/t10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.2933 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.319 g/mol  logS: -2.45913  SlogP: 2.3027  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0409857  Sterimol/B1: 2.55432  Sterimol/B2: 3.09975  Sterimol/B3: 3.72705
  Sterimol/B4: 8.71134  Sterimol/L: 16.9681 
 
 Surface and Volume Properties
  Accessible surface: 561.498  Positive charged surface: 370.44  Negative charged surface: 191.058  Volume: 281.125
  Hydrophobic surface: 367.651  Hydrophilic surface: 193.847
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs00913548
CHEMDIV-ZINC03646769