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NCID-ZINC01634007

 MMsINC code: MMs02278063
Type: Neutral
Formula: C9H17NO3
SMILES:   O1CCN(CC1)CCCC(OC)=O
InChI:   InChI=1/C9H17NO3/c1-12-9(11)3-2-4-10-5-7-13-8-6-10/h2-8H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.832 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 187.239 g/mol  logS: -0.27177  SlogP: 0.2718  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0510557  Sterimol/B1: 2.92863  Sterimol/B2: 3.28689  Sterimol/B3: 3.71442
  Sterimol/B4: 3.90489  Sterimol/L: 14.4736 
 
 Surface and Volume Properties
  Accessible surface: 419.553  Positive charged surface: 363.895  Negative charged surface: 55.6578  Volume: 189.25
  Hydrophobic surface: 359.378  Hydrophilic surface: 60.175
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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


MMs02278064
NCID-ZINC01634007