MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02361122

Type: Neutral
Formula: C₁₆H₁₄O₄

SMILES:

O1c2c(cccc2)C(=O)CC1c1cc(OC)c(O)cc1

InChI:

InChI=1/C16H14O4/c1-19-16-8-10(6-7-12(16)17)15-9-13(18)11-4-2-3-5-14(11)20-15/h2-8,15,17H,9H2,1H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.4903 kcal/mol

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

Topological Properties
Globularity: 0.0867629	Sterimol/B1: 2.2076	Sterimol/B2: 2.36289	Sterimol/B3: 4.61403
Sterimol/B4: 6.65007	Sterimol/L: 14.5396

Surface and Volume Properties
Accessible surface: 495.361	Positive charged surface: 312.261	Negative charged surface: 183.101	Volume: 253.875
Hydrophobic surface: 392.761	Hydrophilic surface: 102.6

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.