MMsINC Database Search


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MMsINC code: MMs02903973

Type: Neutral
Formula: C₉H₁₀O₄

SMILES:

Oc1cccc(O)c1C(OCC)=O

InChI:

InChI=1/C9H10O4/c1-2-13-9(12)8-6(10)4-3-5-7(8)11/h3-5,10-11H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.6994 kcal/mol

Physical Properties
Molecular Weight: 182.175 g/mol	logS: -1.36992	SlogP: 1.2745	Reactive groups: 0

Topological Properties
Globularity: 0.0799225	Sterimol/B1: 2.21722	Sterimol/B2: 4.02054	Sterimol/B3: 4.26836
Sterimol/B4: 4.50626	Sterimol/L: 12.4127

Surface and Volume Properties
Accessible surface: 385.371	Positive charged surface: 240.683	Negative charged surface: 144.688	Volume: 168.625
Hydrophobic surface: 241.203	Hydrophilic surface: 144.168

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.