MMsINC Database Search


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MMsINC code: MMs02449428

Type: Neutral
Formula: C₁₅H₁₀O₅

SMILES:

Oc1c2c(C(=O)c3c(cccc3O)C2=O)c(O)cc1C

InChI:

InChI=1/C15H10O5/c1-6-5-9(17)11-12(13(6)18)14(19)7-3-2-4-8(16)10(7)15(11)20/h2-5,16-18H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.4199 kcal/mol

Physical Properties
Molecular Weight: 270.24 g/mol	logS: -2.95962	SlogP: 1.88722	Reactive groups: 0

Topological Properties
Globularity: 0.0125583	Sterimol/B1: 2.05638	Sterimol/B2: 2.50176	Sterimol/B3: 3.8204
Sterimol/B4: 5.46619	Sterimol/L: 13.5422

Surface and Volume Properties
Accessible surface: 442.973	Positive charged surface: 268.764	Negative charged surface: 174.209	Volume: 232.75
Hydrophobic surface: 270.166	Hydrophilic surface: 172.807

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: no related molecules available.