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NCID-ZINC01580453

 MMsINC code: MMs02238048
Type: Neutral
Formula: C9H15NO2
SMILES:   OC(=O)C(N)C=1CCCCCC=1
InChI:   InChI=1/C9H15NO2/c10-8(9(11)12)7-5-3-1-2-4-6-7/h5,8H,1-4,6,10H2,(H,11,12)/t8-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.7873 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 169.224 g/mol  logS: -1.56494  SlogP: 1.2888  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.329428  Sterimol/B1: 2.73285  Sterimol/B2: 2.99536  Sterimol/B3: 4.11444
  Sterimol/B4: 4.68851  Sterimol/L: 9.69323 
 
 Surface and Volume Properties
  Accessible surface: 355.394  Positive charged surface: 250.157  Negative charged surface: 105.237  Volume: 172.125
  Hydrophobic surface: 210.236  Hydrophilic surface: 145.158
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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: no related molecules available.