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NCID-ZINC05046605

 MMsINC code: MMs02432059
Type: Neutral
Formula: C9H15NO3
SMILES:   O(CC1N(CCC1)C(=O)C)C(=O)C
InChI:   InChI=1/C9H15NO3/c1-7(11)10-5-3-4-9(10)6-13-8(2)12/h9H,3-6H2,1-2H3/t9-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.3577 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 185.223 g/mol  logS: -0.63239  SlogP: 0.5604  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0936591  Sterimol/B1: 2.26708  Sterimol/B2: 2.94662  Sterimol/B3: 3.19286
  Sterimol/B4: 7.01374  Sterimol/L: 11.7448 
 
 Surface and Volume Properties
  Accessible surface: 391.072  Positive charged surface: 286.021  Negative charged surface: 105.05  Volume: 185
  Hydrophobic surface: 329.111  Hydrophilic surface: 61.961
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.