MMsINC Database Search


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MMsINC code: MMs00044030

Type: Neutral
Formula: C₉H₆O₄

SMILES:

Oc1c(cc(cc1C=O)C=O)C=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.6755 kcal/mol

Physical Properties
Molecular Weight: 178.143 g/mol	logS: -1.04126	SlogP: 0.8297	Reactive groups: 1

Topological Properties
Globularity: 0.00853879	Sterimol/B1: 2.12192	Sterimol/B2: 2.17003	Sterimol/B3: 3.98723
Sterimol/B4: 6.57294	Sterimol/L: 9.79314

Surface and Volume Properties
Accessible surface: 341.881	Positive charged surface: 203.388	Negative charged surface: 138.492	Volume: 155.25
Hydrophobic surface: 123.523	Hydrophilic surface: 218.358

Pharmacophoric Properties
Hydrogen bond donors: 1	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.