MMsINC Database Search


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MMsINC code: MMs02486203

Type: Neutral
Formula: C₁₄H₈O₅

SMILES:

Oc1c2c(ccc1O)C(=O)c1c(ccc(O)c1)C2=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.8248 kcal/mol

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

Topological Properties
Globularity: 0.0136638	Sterimol/B1: 2.35216	Sterimol/B2: 2.35348	Sterimol/B3: 3.14344
Sterimol/B4: 5.54981	Sterimol/L: 13.5287

Surface and Volume Properties
Accessible surface: 427.536	Positive charged surface: 243.159	Negative charged surface: 184.377	Volume: 214.5
Hydrophobic surface: 216.553	Hydrophilic surface: 210.983

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.