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ACROSORGANICS-ZINC06661048

 MMsINC code: MMs00018875
Type: Neutral
Formula: C7H13NO
SMILES:   O=C(C)C1CCNCC1
InChI:   InChI=1/C7H13NO/c1-6(9)7-2-4-8-5-3-7/h7-8H,2-5H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=6.0389 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 127.187 g/mol  logS: -0.00505  SlogP: 0.575  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.178665  Sterimol/B1: 2.75138  Sterimol/B2: 3.42798  Sterimol/B3: 3.70391
  Sterimol/B4: 3.80737  Sterimol/L: 9.76477 
 
 Surface and Volume Properties
  Accessible surface: 315.062  Positive charged surface: 243.07  Negative charged surface: 71.9914  Volume: 137.875
  Hydrophobic surface: 254.325  Hydrophilic surface: 60.737
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs00018876
ACROSORGANICS-ZINC06661048