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PUBCHEM-ZINC05382462

 MMsINC code: MMs03252992
Type: Neutral
Formula: C16H23NO3
SMILES:   OC(=O)C1CC=CCC1C(=O)NCCC=1CCCCC=1
InChI:   InChI=1/C16H23NO3/c18-15(13-8-4-5-9-14(13)16(19)20)17-11-10-12-6-2-1-3-7-12/h4-6,13-14H,1-3,7-11H2,(H,17,18)(H,19,20)/t13-,14+/m1/s1

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Potential Energy
Epot(MMFF94)=21.3174 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.364 g/mol  logS: -1.65776  SlogP: 2.6601  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0878126  Sterimol/B1: 3.7158  Sterimol/B2: 3.96423  Sterimol/B3: 4.2807
  Sterimol/B4: 5.30497  Sterimol/L: 14.5385 
 
 Surface and Volume Properties
  Accessible surface: 529.204  Positive charged surface: 393.975  Negative charged surface: 135.23  Volume: 278.25
  Hydrophobic surface: 393.578  Hydrophilic surface: 135.626
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs03252993
PUBCHEM-ZINC05382462