MMsINC Database Search


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MMsINC code: MMs02093160

Type: Neutral
Formula: C₉H₁₀O₃

SMILES:

O(C)c1ccc(cc1)C(=O)CO

InChI:

InChI=1/C9H10O3/c1-12-8-4-2-7(3-5-8)9(11)6-10/h2-5,10H,6H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.9662 kcal/mol

Physical Properties
Molecular Weight: 166.176 g/mol	logS: -1.53763	SlogP: 0.8702	Reactive groups: 0

Topological Properties
Globularity: 0.0179412	Sterimol/B1: 2.31411	Sterimol/B2: 2.37457	Sterimol/B3: 2.37595
Sterimol/B4: 4.9843	Sterimol/L: 12.8309

Surface and Volume Properties
Accessible surface: 363.146	Positive charged surface: 244.401	Negative charged surface: 118.745	Volume: 160.875
Hydrophobic surface: 261.959	Hydrophilic surface: 101.187

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.