MMsINC Database Search


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MMsINC code: MMs00000291

Type: Neutral
Formula: C₉H₉NO₃

SMILES:

o1c2cc([nH]c2cc1C)C(OC)=O

InChI:

InChI=1/C9H9NO3/c1-5-3-6-8(13-5)4-7(10-6)9(11)12-2/h3-4,10H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.8293 kcal/mol

Physical Properties
Molecular Weight: 179.175 g/mol	logS: -2.09027	SlogP: 1.85592	Reactive groups: 0

Topological Properties
Globularity: 0.0124422	Sterimol/B1: 2.37653	Sterimol/B2: 2.51205	Sterimol/B3: 3.50312
Sterimol/B4: 3.98305	Sterimol/L: 13.2944

Surface and Volume Properties
Accessible surface: 387.099	Positive charged surface: 247.947	Negative charged surface: 139.152	Volume: 164.625
Hydrophobic surface: 299.312	Hydrophilic surface: 87.787

Pharmacophoric Properties
Hydrogen bond donors: 1	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.