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PUBCHEM-ZINC00241749

 MMsINC code: MMs02644824
Type: Neutral
Formula: C13H23NO
SMILES:   O=C1CC(N(CC1C)C1CCCCC1)C
InChI:   InChI=1/C13H23NO/c1-10-9-14(11(2)8-13(10)15)12-6-4-3-5-7-12/h10-12H,3-9H2,1-2H3/t10-,11-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.6473 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 209.333 g/mol  logS: -1.73258  SlogP: 2.6185  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.196351  Sterimol/B1: 2.3991  Sterimol/B2: 2.50176  Sterimol/B3: 4.279
  Sterimol/B4: 6.76814  Sterimol/L: 12.0086 
 
 Surface and Volume Properties
  Accessible surface: 425.137  Positive charged surface: 311.094  Negative charged surface: 114.042  Volume: 227.75
  Hydrophobic surface: 345.754  Hydrophilic surface: 79.383
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs02644825
PUBCHEM-ZINC00241749