MMsINC Database Search


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

MMsINC code: MMs02323370

Type: Neutral
Formula: C₁₀H₈O₂

SMILES:

OC(=O)C1C=Cc2c1cccc2

InChI:

InChI=1/C10H8O2/c11-10(12)9-6-5-7-3-1-2-4-8(7)9/h1-6,9H,(H,11,12)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.3689 kcal/mol

Physical Properties
Molecular Weight: 160.172 g/mol	logS: -1.91853	SlogP: 1.8816	Reactive groups: 0

Topological Properties
Globularity: 0.075219	Sterimol/B1: 2.71657	Sterimol/B2: 3.32644	Sterimol/B3: 3.76207
Sterimol/B4: 4.58444	Sterimol/L: 10.6701

Surface and Volume Properties
Accessible surface: 343.503	Positive charged surface: 192.061	Negative charged surface: 151.442	Volume: 154.875
Hydrophobic surface: 239.797	Hydrophilic surface: 103.706

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

MMs02323371
NCID-ZINC01691222