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NCID-ZINC01610555

 MMsINC code: MMs02261394
Type: Neutral
Formula: C12H20O4
SMILES:   OC(=O)CC1(CCC(CC1)(C)C)CC(O)=O
InChI:   InChI=1/C12H20O4/c1-11(2)3-5-12(6-4-11,7-9(13)14)8-10(15)16/h3-8H2,1-2H3,(H,13,14)(H,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.8215 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.288 g/mol  logS: -3.05233  SlogP: 2.5224  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.230899  Sterimol/B1: 2.64072  Sterimol/B2: 4.17589  Sterimol/B3: 4.20064
  Sterimol/B4: 4.52045  Sterimol/L: 11.4899 
 
 Surface and Volume Properties
  Accessible surface: 409.675  Positive charged surface: 274.541  Negative charged surface: 135.134  Volume: 221.125
  Hydrophobic surface: 217.858  Hydrophilic surface: 191.817
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs02261395
NCID-ZINC01610555