MMsINC Database Search


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MMsINC code: MMs01768077

Type: Neutral
Formula: C₁₅H₁₄O₄

SMILES:

O(CC(=O)c1ccc(O)cc1O)c1ccccc1C

InChI:

InChI=1/C15H14O4/c1-10-4-2-3-5-15(10)19-9-14(18)12-7-6-11(16)8-13(12)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)=79.7714 kcal/mol

Physical Properties
Molecular Weight: 258.273 g/mol	logS: -2.97108	SlogP: 2.66792	Reactive groups: 0

Topological Properties
Globularity: 0.00951025	Sterimol/B1: 2.22447	Sterimol/B2: 2.23424	Sterimol/B3: 2.51454
Sterimol/B4: 6.83402	Sterimol/L: 15.3743

Surface and Volume Properties
Accessible surface: 488.264	Positive charged surface: 290.117	Negative charged surface: 198.147	Volume: 245.5
Hydrophobic surface: 363.199	Hydrophilic surface: 125.065

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.