MMsINC Database Search


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MMsINC code: MMs02381340

Type: Neutral
Formula: C₁₄H₈O₅

SMILES:

Oc1c2c(ccc1O)C(=O)c1c(cc(O)cc1)C2=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.4531 kcal/mol

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

Topological Properties
Globularity: 0.0162228	Sterimol/B1: 2.18975	Sterimol/B2: 2.72706	Sterimol/B3: 3.87555
Sterimol/B4: 4.9434	Sterimol/L: 13.2253

Surface and Volume Properties
Accessible surface: 429.36	Positive charged surface: 241.149	Negative charged surface: 188.211	Volume: 216.875
Hydrophobic surface: 221.345	Hydrophilic surface: 208.015

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.