MMsINC Database Search


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MMsINC code: MMs00629687

Type: Neutral
Formula: C₁₅H₁₄O₄

SMILES:

O(CC(=O)c1ccc(O)cc1O)c1ccc(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.6372 kcal/mol

Physical Properties
Molecular Weight: 258.273 g/mol	logS: -3.28453	SlogP: 2.66792	Reactive groups: 0

Topological Properties
Globularity: 0.00779836	Sterimol/B1: 2.3659	Sterimol/B2: 2.50379	Sterimol/B3: 3.34249
Sterimol/B4: 5.12872	Sterimol/L: 16.38

Surface and Volume Properties
Accessible surface: 498.637	Positive charged surface: 292.859	Negative charged surface: 205.778	Volume: 244.25
Hydrophobic surface: 363.605	Hydrophilic surface: 135.032

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.