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NCID-ZINC01580299

 MMsINC code: MMs02237916
Type: Neutral
Formula: C7H15NO
SMILES:   OC(C)C1NCCCC1
InChI:   InChI=1/C7H15NO/c1-6(9)7-4-2-3-5-8-7/h6-9H,2-5H2,1H3/t6-,7-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=14.092 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 129.203 g/mol  logS: -0.2363  SlogP: 0.5093  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.207102  Sterimol/B1: 2.61816  Sterimol/B2: 3.39842  Sterimol/B3: 3.60631
  Sterimol/B4: 4.27283  Sterimol/L: 10.0936 
 
 Surface and Volume Properties
  Accessible surface: 321.739  Positive charged surface: 258.402  Negative charged surface: 63.3372  Volume: 143.125
  Hydrophobic surface: 252.635  Hydrophilic surface: 69.104
 
 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


MMs02237917
NCID-ZINC01580299