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CHEMBRIDGE-ZINC02825372

 MMsINC code: MMs00720927
Type: Neutral
Formula: C16H25NO4
SMILES:   O(CCOCCNC(CC)C)c1ccc(cc1)C(OC)=O
InChI:   InChI=1/C16H25NO4/c1-4-13(2)17-9-10-20-11-12-21-15-7-5-14(6-8-15)16(18)19-3/h5-8,13,17H,4,9-12H2,1-3H3/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.4688 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.379 g/mol  logS: -2.58276  SlogP: 2.2567  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0542653  Sterimol/B1: 2.40707  Sterimol/B2: 3.00544  Sterimol/B3: 4.24572
  Sterimol/B4: 7.78546  Sterimol/L: 18.7446 
 
 Surface and Volume Properties
  Accessible surface: 621.628  Positive charged surface: 475.611  Negative charged surface: 146.016  Volume: 308
  Hydrophobic surface: 519.981  Hydrophilic surface: 101.647
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00720928
CHEMBRIDGE-ZINC02825372