MMsINC Database Search


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

MMsINC code: MMs02466738

Type: Neutral
Formula: C₁₈H₁₄O₄

SMILES:

o1c2c(cccc2)c(\C=C/c2ccc(OC)cc2)c1C(O)=O

InChI:

InChI=1/C18H14O4/c1-21-13-9-6-12(7-10-13)8-11-15-14-4-2-3-5-16(14)22-17(15)18(19)20/h2-11H,1H3,(H,19,20)/b11-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.3371 kcal/mol

Physical Properties
Molecular Weight: 294.306 g/mol	logS: -5.56364	SlogP: 4.31	Reactive groups: 0

Topological Properties
Globularity: 0.254798	Sterimol/B1: 2.21997	Sterimol/B2: 3.5424	Sterimol/B3: 5.08529
Sterimol/B4: 7.8899	Sterimol/L: 12.3644

Surface and Volume Properties
Accessible surface: 505.502	Positive charged surface: 318.613	Negative charged surface: 184.352	Volume: 276.125
Hydrophobic surface: 407.929	Hydrophilic surface: 97.573

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs02466739
NCID-ZINC05493310