MMsINC Database Search


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MMsINC code: MMs00004678

Type: Neutral
Formula: C₉H₁₀O₄

SMILES:

O(C)c1cc(cc(OC)c1O)C=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.7166 kcal/mol

Physical Properties
Molecular Weight: 182.175 g/mol	logS: -1.1298	SlogP: 1.2219	Reactive groups: 1

Topological Properties
Globularity: 0.0258951	Sterimol/B1: 2.34759	Sterimol/B2: 2.40116	Sterimol/B3: 3.94323
Sterimol/B4: 5.78014	Sterimol/L: 11.8639

Surface and Volume Properties
Accessible surface: 379.175	Positive charged surface: 291.449	Negative charged surface: 87.7257	Volume: 167.375
Hydrophobic surface: 253.612	Hydrophilic surface: 125.563

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.