MMsINC Database Search


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MMsINC code: MMs02287250

Type: Neutral
Formula: C₈H₆O₃

SMILES:

O1Cc2c(ccc(O)c2)C1=O

InChI:

InChI=1/C8H6O3/c9-6-1-2-7-5(3-6)4-11-8(7)10/h1-3,9H,4H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.9103 kcal/mol

Physical Properties
Molecular Weight: 150.133 g/mol	logS: -1.52706	SlogP: 1.329	Reactive groups: 0

Topological Properties
Globularity: 0.0316654	Sterimol/B1: 2.28065	Sterimol/B2: 2.47401	Sterimol/B3: 3.10263
Sterimol/B4: 4.77407	Sterimol/L: 9.48938

Surface and Volume Properties
Accessible surface: 312.918	Positive charged surface: 184.614	Negative charged surface: 128.304	Volume: 133.25
Hydrophobic surface: 172.315	Hydrophilic surface: 140.603

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.