MMsINC Database Search


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MMsINC code: MMs02742326

Type: Neutral
Formula: C₁₅H₁₂O₄

SMILES:

O1C2C(c3c1cc(O)cc3)COc1cc(O)ccc12

InChI:

InChI=1/C15H12O4/c16-8-2-4-11-13(5-8)18-7-12-10-3-1-9(17)6-14(10)19-15(11)12/h1-6,12,15-17H,7H2/t12-,15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.6803 kcal/mol

Physical Properties
Molecular Weight: 256.257 g/mol	logS: -2.73691	SlogP: 2.803	Reactive groups: 0

Topological Properties
Globularity: 0.0635601	Sterimol/B1: 2.95984	Sterimol/B2: 3.47621	Sterimol/B3: 3.77294
Sterimol/B4: 4.54041	Sterimol/L: 14.4498

Surface and Volume Properties
Accessible surface: 455.796	Positive charged surface: 289.511	Negative charged surface: 166.285	Volume: 231.375
Hydrophobic surface: 333.223	Hydrophilic surface: 122.573

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.