MMsINC Database Search


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MMsINC code: MMs02474878

Type: Neutral
Formula: C₁₉H₁₄O₆

SMILES:

OC1C(O)(Cc2c(c3c(cc2)C(=O)c2c(cccc2O)C3=O)C1=O)C

InChI:

InChI=1/C19H14O6/c1-19(25)7-8-5-6-10-14(12(8)17(23)18(19)24)16(22)9-3-2-4-11(20)13(9)15(10)21/h2-6,18,20,24-25H,7H2,1H3/t18-,19+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=176.471 kcal/mol

Physical Properties
Molecular Weight: 338.315 g/mol	logS: -3.93396	SlogP: 1.01827	Reactive groups: 0

Topological Properties
Globularity: 0.0604877	Sterimol/B1: 2.01344	Sterimol/B2: 4.14583	Sterimol/B3: 5.39902
Sterimol/B4: 5.49043	Sterimol/L: 15.0336

Surface and Volume Properties
Accessible surface: 510.884	Positive charged surface: 305.859	Negative charged surface: 205.025	Volume: 291.75
Hydrophobic surface: 297.118	Hydrophilic surface: 213.766

Pharmacophoric Properties
Hydrogen bond donors: 3	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: no related molecules available.