MMsINC Database Search


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MMsINC code: MMs01328515

Type: Neutral
Formula: C₁₉H₁₆O₆

SMILES:

o1c2c(cc(cc2)CC(=O)c2ccc(OCC)cc2O)cc1C(O)=O

InChI:

InChI=1/C19H16O6/c1-2-24-13-4-5-14(16(21)10-13)15(20)8-11-3-6-17-12(7-11)9-18(25-17)19(22)23/h3-7,9-10,21H,2,8H2,1H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.7313 kcal/mol

Physical Properties
Molecular Weight: 340.331 g/mol	logS: -5.10245	SlogP: 3.66067	Reactive groups: 0

Topological Properties
Globularity: 0.0449564	Sterimol/B1: 3.04223	Sterimol/B2: 3.4825	Sterimol/B3: 4.46209
Sterimol/B4: 4.4709	Sterimol/L: 20.8951

Surface and Volume Properties
Accessible surface: 599.185	Positive charged surface: 362.207	Negative charged surface: 230.881	Volume: 308.625
Hydrophobic surface: 391.854	Hydrophilic surface: 207.331

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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

MMs01328516
ENAMINE-ZINC03247175