MMsINC Database Search


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MMsINC code: MMs02176345

Type: Neutral
Formula: C₁₀H₁₂O₃

SMILES:

O(C)c1cc(C)c(OC)cc1C=O

InChI:

InChI=1/C10H12O3/c1-7-4-10(13-3)8(6-11)5-9(7)12-2/h4-6H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.17 kcal/mol

Physical Properties
Molecular Weight: 180.203 g/mol	logS: -1.65222	SlogP: 1.82472	Reactive groups: 1

Topological Properties
Globularity: 0.0314646	Sterimol/B1: 2.05057	Sterimol/B2: 2.38484	Sterimol/B3: 2.51215
Sterimol/B4: 8.17281	Sterimol/L: 12.205

Surface and Volume Properties
Accessible surface: 385.414	Positive charged surface: 300.446	Negative charged surface: 84.9688	Volume: 178.75
Hydrophobic surface: 315.933	Hydrophilic surface: 69.481

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.