MMsINC Database Search


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MMsINC code: MMs03378787

Type: Neutral
Formula: C₇H₈O₃

SMILES:

o1cc(cc1C(OC)=O)C

InChI:

InChI=1/C7H8O3/c1-5-3-6(10-4-5)7(8)9-2/h3-4H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.4913 kcal/mol

Physical Properties
Molecular Weight: 140.138 g/mol	logS: -1.67865	SlogP: 1.37462	Reactive groups: 0

Topological Properties
Globularity: 0.0207692	Sterimol/B1: 2.37784	Sterimol/B2: 2.51193	Sterimol/B3: 2.92975
Sterimol/B4: 4.10002	Sterimol/L: 11.6836

Surface and Volume Properties
Accessible surface: 331.614	Positive charged surface: 211.655	Negative charged surface: 119.959	Volume: 133.25
Hydrophobic surface: 272.584	Hydrophilic surface: 59.03

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.