MMsINC Database Search


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MMsINC code: MMs02187931

Type: Neutral
Formula: C₁₇H₁₆O₄

SMILES:

O1C2C(c3c1cc(OC)cc3)COc1cc(OC)ccc12

InChI:

InChI=1/C17H16O4/c1-18-10-4-6-13-15(7-10)20-9-14-12-5-3-11(19-2)8-16(12)21-17(13)14/h3-8,14,17H,9H2,1-2H3/t14-,17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.1884 kcal/mol

Physical Properties
Molecular Weight: 284.311 g/mol	logS: -3.56157	SlogP: 3.409	Reactive groups: 0

Topological Properties
Globularity: 0.0344794	Sterimol/B1: 2.27452	Sterimol/B2: 3.06924	Sterimol/B3: 4.07867
Sterimol/B4: 5.36394	Sterimol/L: 17.6418

Surface and Volume Properties
Accessible surface: 510.716	Positive charged surface: 375.999	Negative charged surface: 134.717	Volume: 266.125
Hydrophobic surface: 471.252	Hydrophilic surface: 39.464

Pharmacophoric Properties
Hydrogen bond donors: 0	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.