MMsINC Database Search


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MMsINC code: MMs00043511

Type: Neutral
Formula: C₁₅H₁₄O₄

SMILES:

O(C)c1ccccc1CC(=O)c1ccc(O)cc1O

InChI:

InChI=1/C15H14O4/c1-19-15-5-3-2-4-10(15)8-13(17)12-7-6-11(16)9-14(12)18/h2-7,9,16,18H,8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.3503 kcal/mol

Physical Properties
Molecular Weight: 258.273 g/mol	logS: -2.84564	SlogP: 2.53177	Reactive groups: 0

Topological Properties
Globularity: 0.116995	Sterimol/B1: 2.4169	Sterimol/B2: 3.77747	Sterimol/B3: 4.27459
Sterimol/B4: 7.35253	Sterimol/L: 14.7669

Surface and Volume Properties
Accessible surface: 485.323	Positive charged surface: 319.203	Negative charged surface: 166.12	Volume: 245.5
Hydrophobic surface: 369.836	Hydrophilic surface: 115.487

Pharmacophoric Properties
Hydrogen bond donors: 2	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.