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ACROSORGANICS-ZINC03860448

 MMsINC code: MMs00015413
Type: Neutral
Formula: C8H15NO2
SMILES:   O(C(=O)C1CCNCC1)CC
InChI:   InChI=1/C8H15NO2/c1-2-11-8(10)7-3-5-9-6-4-7/h7,9H,2-6H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=3.60664 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 157.213 g/mol  logS: -0.40172  SlogP: 0.5491  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0774659  Sterimol/B1: 2.75929  Sterimol/B2: 3.05125  Sterimol/B3: 3.4535
  Sterimol/B4: 4.21779  Sterimol/L: 11.9939 
 
 Surface and Volume Properties
  Accessible surface: 370.804  Positive charged surface: 301.272  Negative charged surface: 69.5321  Volume: 165.5
  Hydrophobic surface: 286.267  Hydrophilic surface: 84.537
 
 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


MMs00015414
ACROSORGANICS-ZINC03860448