MMsINC Database Search


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MMsINC code: MMs02486205

Type: Neutral
Formula: C₁₄H₈O₅

SMILES:

Oc1c2c(ccc1O)C(=O)c1c(cccc1O)C2=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.0283 kcal/mol

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

Topological Properties
Globularity: 0.0164811	Sterimol/B1: 2.15114	Sterimol/B2: 2.555	Sterimol/B3: 3.05443
Sterimol/B4: 5.61956	Sterimol/L: 12.9941

Surface and Volume Properties
Accessible surface: 422.452	Positive charged surface: 241.154	Negative charged surface: 181.298	Volume: 216
Hydrophobic surface: 229.014	Hydrophilic surface: 193.438

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.