MMsINC Database Search


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MMsINC code: MMs02265713

Type: Neutral
Formula: C₁₁H₁₂O₅

SMILES:

O=C1CC(C2C(=C1)CCC2)(C(O)=O)C(O)=O

InChI:

InChI=1/C11H12O5/c12-7-4-6-2-1-3-8(6)11(5-7,9(13)14)10(15)16/h4,8H,1-3,5H2,(H,13,14)(H,15,16)/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.5047 kcal/mol

Physical Properties
Molecular Weight: 224.212 g/mol	logS: -1.22191	SlogP: 0.8413	Reactive groups: 1

Topological Properties
Globularity: 0.260353	Sterimol/B1: 3.69659	Sterimol/B2: 3.77315	Sterimol/B3: 3.88186
Sterimol/B4: 5.91407	Sterimol/L: 9.92255

Surface and Volume Properties
Accessible surface: 383.546	Positive charged surface: 226.598	Negative charged surface: 156.947	Volume: 193.625
Hydrophobic surface: 192.728	Hydrophilic surface: 190.818

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules

MMs02265714
NCID-ZINC01616157