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PUBCHEM-ZINC01998646

 MMsINC code: MMs02841041
Type: Neutral
Formula: C13H21NO
SMILES:   OC(C(NCCCC)C)c1ccccc1
InChI:   InChI=1/C13H21NO/c1-3-4-10-14-11(2)13(15)12-8-6-5-7-9-12/h5-9,11,13-15H,3-4,10H2,1-2H3/t11-,13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.6948 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.317 g/mol  logS: -2.29425  SlogP: 2.5937  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0634359  Sterimol/B1: 2.96503  Sterimol/B2: 3.87592  Sterimol/B3: 3.89012
  Sterimol/B4: 4.09383  Sterimol/L: 15.8001 
 
 Surface and Volume Properties
  Accessible surface: 464.242  Positive charged surface: 315.552  Negative charged surface: 148.69  Volume: 233.25
  Hydrophobic surface: 374.127  Hydrophilic surface: 90.115
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs02841042
PUBCHEM-ZINC01998646