MMsINC Database Search


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MMsINC code: MMs00005890

Type: Neutral
Formula: C₉H₁₀O₃

SMILES:

O(C)c1cccc(OC)c1C=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.4858 kcal/mol

Physical Properties
Molecular Weight: 166.176 g/mol	logS: -1.49175	SlogP: 1.5163	Reactive groups: 1

Topological Properties
Globularity: 0.0217278	Sterimol/B1: 2.37324	Sterimol/B2: 2.37748	Sterimol/B3: 4.53301
Sterimol/B4: 4.6237	Sterimol/L: 11.8808

Surface and Volume Properties
Accessible surface: 358.823	Positive charged surface: 279.718	Negative charged surface: 79.1052	Volume: 163.375
Hydrophobic surface: 294.818	Hydrophilic surface: 64.005

Pharmacophoric Properties
Hydrogen bond donors: 0	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.