MMsINC Database Search


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MMsINC code: MMs03133422

Type: Tautomer
Formula: C₁₉H₂₂O₅

SMILES:

O=C1C(CCCCCCCCC(O)=O)C(=O)c2c(cccc2)C1=O

InChI:

InChI=1/C19H22O5/c20-16(21)12-6-4-2-1-3-5-11-15-17(22)13-9-7-8-10-14(13)18(23)19(15)24/h7-10,15H,1-6,11-12H2,(H,20,21)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.0652 kcal/mol

Physical Properties
Molecular Weight: 330.38 g/mol	logS: -5.08877	SlogP: 3.4563	Reactive groups: 0

Topological Properties
Globularity: 0.0503728	Sterimol/B1: 2.64362	Sterimol/B2: 3.1081	Sterimol/B3: 5.46526
Sterimol/B4: 5.64087	Sterimol/L: 20.1208

Surface and Volume Properties
Accessible surface: 616.677	Positive charged surface: 371.54	Negative charged surface: 245.137	Volume: 320.625
Hydrophobic surface: 410.162	Hydrophilic surface: 206.515

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

Parent related molecule:

MMs03133421
PUBCHEM-ZINC04552440