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NCID-ZINC01620203

 MMsINC code: MMs02268466
Type: Neutral
Formula: C13H18O7
SMILES:   O=C1CC(CCC1(C(OCC)=O)C)C(C(O)=O)C(O)=O
InChI:   InChI=1/C13H18O7/c1-3-20-12(19)13(2)5-4-7(6-8(13)14)9(10(15)16)11(17)18/h7,9H,3-6H2,1-2H3,(H,15,16)(H,17,18)/t7-,13+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.7083 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.28 g/mol  logS: -1.18776  SlogP: 0.7104  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.167331  Sterimol/B1: 2.15986  Sterimol/B2: 3.32119  Sterimol/B3: 4.47417
  Sterimol/B4: 6.49425  Sterimol/L: 13.6685 
 
 Surface and Volume Properties
  Accessible surface: 491.279  Positive charged surface: 318.547  Negative charged surface: 172.733  Volume: 251.125
  Hydrophobic surface: 241.029  Hydrophilic surface: 250.25
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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


MMs02268467
NCID-ZINC01620203