MMsINC Database Search


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MMsINC code: MMs02340276

Type: Neutral
Formula: C₉H₁₀O₃

SMILES:

Oc1cc(O)c(C)c(C)c1C=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.5888 kcal/mol

Physical Properties
Molecular Weight: 166.176 g/mol	logS: -1.30148	SlogP: 1.52714	Reactive groups: 1

Topological Properties
Globularity: 0.0500447	Sterimol/B1: 2.3688	Sterimol/B2: 2.49277	Sterimol/B3: 3.77455
Sterimol/B4: 4.99566	Sterimol/L: 9.90041

Surface and Volume Properties
Accessible surface: 340.794	Positive charged surface: 218.374	Negative charged surface: 122.419	Volume: 158.125
Hydrophobic surface: 200.366	Hydrophilic surface: 140.428

Pharmacophoric Properties
Hydrogen bond donors: 2	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.