MMsINC Database Search


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MMsINC code: MMs00020956

Type: Neutral
Formula: C₁₀H₁₂O₃

SMILES:

Oc1ccc(cc1)C(OC(C)C)=O

InChI:

InChI=1/C10H12O3/c1-7(2)13-10(12)8-3-5-9(11)6-4-8/h3-7,11H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.257 kcal/mol

Physical Properties
Molecular Weight: 180.203 g/mol	logS: -2.05908	SlogP: 1.9574	Reactive groups: 0

Topological Properties
Globularity: 0.060405	Sterimol/B1: 2.21725	Sterimol/B2: 3.18733	Sterimol/B3: 4.26686
Sterimol/B4: 4.38859	Sterimol/L: 12.8629

Surface and Volume Properties
Accessible surface: 404.795	Positive charged surface: 248.328	Negative charged surface: 156.468	Volume: 178.75
Hydrophobic surface: 278.755	Hydrophilic surface: 126.04

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.