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ACROSORGANICS-ZINC02492197

 MMsINC code: MMs00013632
Type: Neutral
Formula: C10H17NO3
SMILES:   OC(=O)CNC(=O)C1CCC(CC1)C
InChI:   InChI=1/C10H17NO3/c1-7-2-4-8(5-3-7)10(14)11-6-9(12)13/h7-8H,2-6H2,1H3,(H,11,14)(H,12,13)/t7-,8+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.6957 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 199.25 g/mol  logS: -2.12869  SlogP: 1.0135  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.172431  Sterimol/B1: 2.06477  Sterimol/B2: 3.20739  Sterimol/B3: 3.81886
  Sterimol/B4: 5.78563  Sterimol/L: 12.7109 
 
 Surface and Volume Properties
  Accessible surface: 401.872  Positive charged surface: 288.527  Negative charged surface: 113.345  Volume: 194.625
  Hydrophobic surface: 248.091  Hydrophilic surface: 153.781
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00013633
ACROSORGANICS-ZINC02492197