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NCID-ZINC05807693

 MMsINC code: MMs02498003
Type: Neutral
Formula: C13H19NO3
SMILES:   O1c2c(OCC1CN(CCO)CC)cccc2
InChI:   InChI=1/C13H19NO3/c1-2-14(7-8-15)9-11-10-16-12-5-3-4-6-13(12)17-11/h3-6,11,15H,2,7-10H2,1H3/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.1204 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.299 g/mol  logS: -1.65704  SlogP: 1.1406  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.183606  Sterimol/B1: 2.06919  Sterimol/B2: 3.74918  Sterimol/B3: 5.41496
  Sterimol/B4: 5.94272  Sterimol/L: 12.8478 
 
 Surface and Volume Properties
  Accessible surface: 475.572  Positive charged surface: 358.613  Negative charged surface: 116.959  Volume: 238.75
  Hydrophobic surface: 396.535  Hydrophilic surface: 79.037
 
 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


MMs02498004
NCID-ZINC05807693