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NCID-ZINC01689112

 MMsINC code: MMs02321680
Type: Neutral
Formula: C12H20O4
SMILES:   OC(=O)CC1CCCC(CC(O)=O)C1(C)C
InChI:   InChI=1/C12H20O4/c1-12(2)8(6-10(13)14)4-3-5-9(12)7-11(15)16/h8-9H,3-7H2,1-2H3,(H,13,14)(H,15,16)/t8-,9+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.761 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.288 g/mol  logS: -2.73888  SlogP: 2.3783  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.147139  Sterimol/B1: 2.04383  Sterimol/B2: 2.56481  Sterimol/B3: 4.20549
  Sterimol/B4: 6.73939  Sterimol/L: 14.0167 
 
 Surface and Volume Properties
  Accessible surface: 417.457  Positive charged surface: 275.41  Negative charged surface: 142.047  Volume: 220.875
  Hydrophobic surface: 204.584  Hydrophilic surface: 212.873
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02321681
NCID-ZINC01689112