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NCID-ZINC05922185

 MMsINC code: MMs02511119
Type: Neutral
Formula: C16H21NO5
SMILES:   O1CC(NC1=O)C(OC(=O)c1ccccc1)CCCCCO
InChI:   InChI=1/C16H21NO5/c18-10-6-2-5-9-14(13-11-21-16(20)17-13)22-15(19)12-7-3-1-4-8-12/h1,3-4,7-8,13-14,18H,2,5-6,9-11H2,(H,17,20)/t13-,14+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.7404 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.346 g/mol  logS: -2.76938  SlogP: 1.8731  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100341  Sterimol/B1: 2.24914  Sterimol/B2: 3.52572  Sterimol/B3: 4.16008
  Sterimol/B4: 10.7855  Sterimol/L: 14.727 
 
 Surface and Volume Properties
  Accessible surface: 578.474  Positive charged surface: 380.746  Negative charged surface: 197.728  Volume: 294.75
  Hydrophobic surface: 407.141  Hydrophilic surface: 171.333
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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: no related molecules available.