MMsINC Database Search


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

MMsINC code: MMs02392814

Type: Neutral
Formula: C₁₀H₈O₄

SMILES:

OC(=O)c1ccccc1\C=C/C(O)=O

InChI:

InChI=1/C10H8O4/c11-9(12)6-5-7-3-1-2-4-8(7)10(13)14/h1-6H,(H,11,12)(H,13,14)/b6-5-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.8426 kcal/mol

Physical Properties
Molecular Weight: 192.17 g/mol	logS: -1.8295	SlogP: 1.4826	Reactive groups: 0

Topological Properties
Globularity: 0.123524	Sterimol/B1: 2.49507	Sterimol/B2: 2.53538	Sterimol/B3: 3.37266
Sterimol/B4: 6.66078	Sterimol/L: 10.4366

Surface and Volume Properties
Accessible surface: 365.273	Positive charged surface: 210.184	Negative charged surface: 155.089	Volume: 172
Hydrophobic surface: 200.308	Hydrophilic surface: 164.965

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs02392815
NCID-ZINC04683162