MMsINC Database Search


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MMsINC code: MMs03147266

Type: Neutral
Formula: C₁₉H₁₂O₆

SMILES:

Oc1c2c(cc3c1c(cc(O)c3)C)C(=O)c1c(C2=O)c(O)cc(O)c1

InChI:

InChI=1/C19H12O6/c1-7-2-9(20)3-8-4-11-16(18(24)14(7)8)19(25)15-12(17(11)23)5-10(21)6-13(15)22/h2-6,20-22,24H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.587 kcal/mol

Physical Properties
Molecular Weight: 336.299 g/mol	logS: -4.789	SlogP: 2.74602	Reactive groups: 0

Topological Properties
Globularity: 0.0147438	Sterimol/B1: 2.12414	Sterimol/B2: 2.51327	Sterimol/B3: 2.56917
Sterimol/B4: 6.92071	Sterimol/L: 15.5955

Surface and Volume Properties
Accessible surface: 518.325	Positive charged surface: 300.579	Negative charged surface: 206.932	Volume: 289.5
Hydrophobic surface: 288.59	Hydrophilic surface: 229.735

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	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: no related molecules available.