MMsINC Database Search


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MMsINC code: MMs00008499

Type: Neutral
Formula: C₉H₈O₃

SMILES:

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

InChI:

InChI=1/C9H8O3/c1-6-2-7(4-10)9(12)8(3-6)5-11/h2-5,12H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.4649 kcal/mol

Physical Properties
Molecular Weight: 164.16 g/mol	logS: -1.50907	SlogP: 1.32562	Reactive groups: 1

Topological Properties
Globularity: 0.0263794	Sterimol/B1: 2.04676	Sterimol/B2: 2.49927	Sterimol/B3: 5.28117
Sterimol/B4: 5.28127	Sterimol/L: 9.39644

Surface and Volume Properties
Accessible surface: 343.364	Positive charged surface: 209.97	Negative charged surface: 133.394	Volume: 153.5
Hydrophobic surface: 184.588	Hydrophilic surface: 158.776

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.