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CHEMBRIDGE-ZINC02451841

 MMsINC code: MMs00709342
Type: Neutral
Formula: C15H25NO4
SMILES:   O(CC(O)CN(CCO)CCO)c1ccc(cc1C)C
InChI:   InChI=1/C15H25NO4/c1-12-3-4-15(13(2)9-12)20-11-14(19)10-16(5-7-17)6-8-18/h3-4,9,14,17-19H,5-8,10-11H2,1-2H3/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.903 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.368 g/mol  logS: -1.35992  SlogP: 0.32974  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0719108  Sterimol/B1: 2.90283  Sterimol/B2: 3.48048  Sterimol/B3: 4.26299
  Sterimol/B4: 5.78837  Sterimol/L: 17.111 
 
 Surface and Volume Properties
  Accessible surface: 556.998  Positive charged surface: 438.232  Negative charged surface: 118.765  Volume: 289.875
  Hydrophobic surface: 454.269  Hydrophilic surface: 102.729
 
 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


MMs00709343
CHEMBRIDGE-ZINC02451841