MMsINC Database Search


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MMsINC code: MMs02212830

Type: Neutral
Formula: C₁₅H₁₄O₄

SMILES:

O1CC(Cc2c1c(O)c(O)cc2)c1ccc(O)cc1

InChI:

InChI=1/C15H14O4/c16-12-4-1-9(2-5-12)11-7-10-3-6-13(17)14(18)15(10)19-8-11/h1-6,11,16-18H,7-8H2/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.534 kcal/mol

Physical Properties
Molecular Weight: 258.273 g/mol	logS: -2.23721	SlogP: 2.52207	Reactive groups: 0

Topological Properties
Globularity: 0.0749729	Sterimol/B1: 2.42905	Sterimol/B2: 3.32941	Sterimol/B3: 4.73703
Sterimol/B4: 4.84703	Sterimol/L: 15.401

Surface and Volume Properties
Accessible surface: 470.833	Positive charged surface: 303.595	Negative charged surface: 167.238	Volume: 238.375
Hydrophobic surface: 315.406	Hydrophilic surface: 155.427

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.