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CHEMBRIDGE-ZINC03003602

 MMsINC code: MMs00751527
Type: Neutral
Formula: C13H21NO3
SMILES:   O(CCCNCCO)c1cc(OCC)ccc1
InChI:   InChI=1/C13H21NO3/c1-2-16-12-5-3-6-13(11-12)17-10-4-7-14-8-9-15/h3,5-6,11,14-15H,2,4,7-10H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.5049 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.315 g/mol  logS: -1.57902  SlogP: 1.4361  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0147623  Sterimol/B1: 2.15062  Sterimol/B2: 2.46147  Sterimol/B3: 2.8659
  Sterimol/B4: 5.8108  Sterimol/L: 19.2532 
 
 Surface and Volume Properties
  Accessible surface: 536.671  Positive charged surface: 409.473  Negative charged surface: 127.199  Volume: 250.625
  Hydrophobic surface: 430.37  Hydrophilic surface: 106.301
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs00751528
CHEMBRIDGE-ZINC03003602