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PUBCHEM-ZINC06361323

 MMsINC code: MMs03686861
Type: Neutral
Formula: C12H17NO3
SMILES:   OC(=O)C1C2CC(CC2)C1C(=O)NC1CC1
InChI:   InChI=1/C12H17NO3/c14-11(13-8-3-4-8)9-6-1-2-7(5-6)10(9)12(15)16/h6-10H,1-5H2,(H,13,14)(H,15,16)/t6-,7+,9+,10+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.7622 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 223.272 g/mol  logS: -1.82029  SlogP: 1.0119  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12917  Sterimol/B1: 2.88793  Sterimol/B2: 4.16371  Sterimol/B3: 4.36996
  Sterimol/B4: 4.85596  Sterimol/L: 12.5007 
 
 Surface and Volume Properties
  Accessible surface: 436.106  Positive charged surface: 293.842  Negative charged surface: 142.264  Volume: 215.625
  Hydrophobic surface: 281.482  Hydrophilic surface: 154.624
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs03686862
PUBCHEM-ZINC06361323