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NCID-ZINC01689113

 MMsINC code: MMs02321682
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.0152 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: 0.317599  Sterimol/B1: 2.3543  Sterimol/B2: 2.83163  Sterimol/B3: 5.19686
  Sterimol/B4: 5.53838  Sterimol/L: 12.5835 
 
 Surface and Volume Properties
  Accessible surface: 414.142  Positive charged surface: 266.918  Negative charged surface: 147.224  Volume: 221.5
  Hydrophobic surface: 202.813  Hydrophilic surface: 211.329
 
 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


MMs02321683
NCID-ZINC01689113