MMsINC Database Search


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MMsINC code: MMs03007531

Type: Neutral
Formula: C₁₀H₁₂O₃

SMILES:

O(C)c1cc(C(=O)CC)c(O)cc1

InChI:

InChI=1/C10H12O3/c1-3-9(11)8-6-7(13-2)4-5-10(8)12/h4-6,12H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.5844 kcal/mol

Physical Properties
Molecular Weight: 180.203 g/mol	logS: -1.58735	SlogP: 1.9935	Reactive groups: 0

Topological Properties
Globularity: 0.0257787	Sterimol/B1: 2.40188	Sterimol/B2: 2.41397	Sterimol/B3: 3.00281
Sterimol/B4: 5.51306	Sterimol/L: 11.968

Surface and Volume Properties
Accessible surface: 381.64	Positive charged surface: 270.372	Negative charged surface: 111.268	Volume: 176.625
Hydrophobic surface: 281.848	Hydrophilic surface: 99.792

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.