MMsINC Database Search


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MMsINC code: MMs01251478

Type: Neutral
Formula: C₉H₉O₃-

SMILES:

O(C)c1ccc(cc1C(=O)[O-])C

InChI:

InChI=1/C9H10O3/c1-6-3-4-8(12-2)7(5-6)9(10)11/h3-5H,1-2H3,(H,10,11)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.8559 kcal/mol

Physical Properties
Molecular Weight: 165.168 g/mol	logS: -2.13903	SlogP: 0.36712	Reactive groups: 0

Topological Properties
Globularity: 0.0546005	Sterimol/B1: 2.56337	Sterimol/B2: 2.8557	Sterimol/B3: 3.7551
Sterimol/B4: 5.21307	Sterimol/L: 10.8722

Surface and Volume Properties
Accessible surface: 354.08	Positive charged surface: 206.769	Negative charged surface: 147.311	Volume: 158.5
Hydrophobic surface: 262.996	Hydrophilic surface: 91.084

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	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

MMs01251479
ENAMINE-ZINC02507915