MMsINC Database Search


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MMsINC code: MMs00024514

Type: Neutral
Formula: C₁₄H₈O₅

SMILES:

Oc1c(O)c2c(cc1O)C(=O)c1c(cccc1)C2=O

InChI:

InChI=1/C14H8O5/c15-9-5-8-10(14(19)13(9)18)12(17)7-4-2-1-3-6(7)11(8)16/h1-5,15,18-19H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.5847 kcal/mol

Physical Properties
Molecular Weight: 256.213 g/mol	logS: -2.79915	SlogP: 1.5788	Reactive groups: 0

Topological Properties
Globularity: 0.00631276	Sterimol/B1: 2.097	Sterimol/B2: 2.42704	Sterimol/B3: 3.8576
Sterimol/B4: 4.97701	Sterimol/L: 12.8417

Surface and Volume Properties
Accessible surface: 423.06	Positive charged surface: 236.921	Negative charged surface: 186.139	Volume: 215
Hydrophobic surface: 225.808	Hydrophilic surface: 197.252

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.