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ENAMINE-ZINC03215686

 MMsINC code: MMs01309777
Type: Neutral
Formula: C15H21NO5
SMILES:   O(CC(C)C)c1cc(OCC(=O)NC(C(O)=O)C)ccc1
InChI:   InChI=1/C15H21NO5/c1-10(2)8-20-12-5-4-6-13(7-12)21-9-14(17)16-11(3)15(18)19/h4-7,10-11H,8-9H2,1-3H3,(H,16,17)(H,18,19)/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.9779 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.335 g/mol  logS: -2.71201  SlogP: 1.6895  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0208398  Sterimol/B1: 2.14177  Sterimol/B2: 2.78293  Sterimol/B3: 3.48161
  Sterimol/B4: 6.59599  Sterimol/L: 19.9923 
 
 Surface and Volume Properties
  Accessible surface: 585.377  Positive charged surface: 384.468  Negative charged surface: 200.908  Volume: 287.5
  Hydrophobic surface: 374.766  Hydrophilic surface: 210.611
 
 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


MMs01309778
ENAMINE-ZINC03215686