MMsINC Database Search


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MMsINC code: MMs02199940

Type: Neutral
Formula: C₁₆H₁₀O₆

SMILES:

O(C(=O)C(Oc1ccc(cc1)C=O)=O)c1ccc(cc1)C=O

InChI:

InChI=1/C16H10O6/c17-9-11-1-5-13(6-2-11)21-15(19)16(20)22-14-7-3-12(10-18)4-8-14/h1-10H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.947 kcal/mol

Physical Properties
Molecular Weight: 298.25 g/mol	logS: -3.88376	SlogP: 1.8226	Reactive groups: 1

Topological Properties
Globularity: 0.0181449	Sterimol/B1: 2.41863	Sterimol/B2: 2.78902	Sterimol/B3: 3.2526
Sterimol/B4: 4.82412	Sterimol/L: 19.0599

Surface and Volume Properties
Accessible surface: 534.616	Positive charged surface: 280.857	Negative charged surface: 253.758	Volume: 261.875
Hydrophobic surface: 325.508	Hydrophilic surface: 209.108

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.