MMsINC Database Search


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MMsINC code: MMs00020831

Type: Neutral
Formula: C₉H₆O₄

SMILES:

OC1(O)C(=O)c2c(cccc2)C1=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.4071 kcal/mol

Physical Properties
Molecular Weight: 178.143 g/mol	logS: -1.79442	SlogP: -0.2535	Reactive groups: 0

Topological Properties
Globularity: 0.0572236	Sterimol/B1: 2.95044	Sterimol/B2: 2.9527	Sterimol/B3: 3.74197
Sterimol/B4: 4.54502	Sterimol/L: 9.99404

Surface and Volume Properties
Accessible surface: 340.377	Positive charged surface: 161.456	Negative charged surface: 178.92	Volume: 151.75
Hydrophobic surface: 167.621	Hydrophilic surface: 172.756

Pharmacophoric Properties
Hydrogen bond donors: 2	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.