MMsINC Database Search


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MMsINC code: MMs02658415

Type: Neutral
Formula: C₁₆H₁₄O₄

SMILES:

O1c2c(C(=O)CC1c1ccccc1)c(OC)cc(O)c2

InChI:

InChI=1/C16H14O4/c1-19-14-7-11(17)8-15-16(14)12(18)9-13(20-15)10-5-3-2-4-6-10/h2-8,13,17H,9H2,1H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.6914 kcal/mol

Physical Properties
Molecular Weight: 270.284 g/mol	logS: -3.22726	SlogP: 3.2028	Reactive groups: 0

Topological Properties
Globularity: 0.0549713	Sterimol/B1: 2.94302	Sterimol/B2: 3.11077	Sterimol/B3: 3.61954
Sterimol/B4: 6.41022	Sterimol/L: 14.9306

Surface and Volume Properties
Accessible surface: 497.752	Positive charged surface: 320.727	Negative charged surface: 177.025	Volume: 254.25
Hydrophobic surface: 402.51	Hydrophilic surface: 95.242

Pharmacophoric Properties
Hydrogen bond donors: 1	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.