MMsINC Database Search


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MMsINC code: MMs02628588

Type: Neutral
Formula: C₁₅H₁₀O₅

SMILES:

O1c2c(cc(O)cc2)C(=O)C(O)=C1c1ccc(O)cc1

InChI:

InChI=1/C15H10O5/c16-9-3-1-8(2-4-9)15-14(19)13(18)11-7-10(17)5-6-12(11)20-15/h1-7,16-17,19H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.2682 kcal/mol

Physical Properties
Molecular Weight: 270.24 g/mol	logS: -3.49867	SlogP: 2.5997	Reactive groups: 1

Topological Properties
Globularity: 0.0367937	Sterimol/B1: 2.097	Sterimol/B2: 3.19562	Sterimol/B3: 3.66635
Sterimol/B4: 5.66813	Sterimol/L: 15.3784

Surface and Volume Properties
Accessible surface: 466.923	Positive charged surface: 275.285	Negative charged surface: 191.637	Volume: 236
Hydrophobic surface: 285.376	Hydrophilic surface: 181.547

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.