MMsINC Database Search


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MMsINC code: MMs02093172

Type: Neutral
Formula: C₇H₇NO₃

SMILES:

Oc1ncc(cc1)C(OC)=O

InChI:

InChI=1/C7H7NO3/c1-11-7(10)5-2-3-6(9)8-4-5/h2-4H,1H3,(H,8,9)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.0583 kcal/mol

Physical Properties
Molecular Weight: 153.137 g/mol	logS: -0.45778	SlogP: 0.5738	Reactive groups: 0

Topological Properties
Globularity: 0.0160086	Sterimol/B1: 2.34536	Sterimol/B2: 2.40264	Sterimol/B3: 3.23034
Sterimol/B4: 3.95162	Sterimol/L: 11.5776

Surface and Volume Properties
Accessible surface: 335.323	Positive charged surface: 234.111	Negative charged surface: 101.212	Volume: 137.625
Hydrophobic surface: 211.568	Hydrophilic surface: 123.755

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.