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SPECS-ZINC04611511

 MMsINC code: MMs03939680
Type: Neutral
Formula: C13H23NO
SMILES:   O=C(NC1CCCC1)CCC1CCCC1
InChI:   InChI=1/C13H23NO/c15-13(14-12-7-3-4-8-12)10-9-11-5-1-2-6-11/h11-12H,1-10H2,(H,14,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.7925 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 209.333 g/mol  logS: -3.40222  SlogP: 3.0156  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.060288  Sterimol/B1: 2.21649  Sterimol/B2: 3.15341  Sterimol/B3: 3.74691
  Sterimol/B4: 4.80287  Sterimol/L: 15.1991 
 
 Surface and Volume Properties
  Accessible surface: 473.226  Positive charged surface: 377.341  Negative charged surface: 95.8857  Volume: 235.25
  Hydrophobic surface: 433.908  Hydrophilic surface: 39.318
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: no related molecules available.