MMsINC Database Search


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

MMsINC code: MMs03331965

Type: Neutral
Formula: C₁₆H₁₄O₄

SMILES:

O(C)c1cc(O)c(cc1)C(=O)\C=C\c1ccccc1O

InChI:

InChI=1/C16H14O4/c1-20-12-7-8-13(16(19)10-12)15(18)9-6-11-4-2-3-5-14(11)17/h2-10,17,19H,1H3/b9-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.1901 kcal/mol

Physical Properties
Molecular Weight: 270.284 g/mol	logS: -3.28999	SlogP: 3.0025	Reactive groups: 1

Topological Properties
Globularity: 0.00553565	Sterimol/B1: 2.36407	Sterimol/B2: 2.3848	Sterimol/B3: 2.81491
Sterimol/B4: 6.87758	Sterimol/L: 16.3605

Surface and Volume Properties
Accessible surface: 514.099	Positive charged surface: 309.78	Negative charged surface: 204.319	Volume: 257.5
Hydrophobic surface: 386.649	Hydrophilic surface: 127.45

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

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.