MMsINC Database Search


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MMsINC code: MMs00023397

Type: Neutral
Formula: C₉H₆O₄

SMILES:

O1c2cc(ccc2OC1)C(=O)C=O

InChI:

InChI=1/C9H6O4/c10-4-7(11)6-1-2-8-9(3-6)13-5-12-8/h1-4H,5H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.8224 kcal/mol

Physical Properties
Molecular Weight: 178.143 g/mol	logS: -1.67744	SlogP: 0.7969	Reactive groups: 1

Topological Properties
Globularity: 0.0148489	Sterimol/B1: 2.23601	Sterimol/B2: 2.73119	Sterimol/B3: 3.06122
Sterimol/B4: 4.87942	Sterimol/L: 12.3667

Surface and Volume Properties
Accessible surface: 339.769	Positive charged surface: 193.223	Negative charged surface: 146.546	Volume: 153.75
Hydrophobic surface: 178.779	Hydrophilic surface: 160.99

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.