MMsINC Database Search


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

ENAMINE-ZINC03888445

MMsINC code: MMs01529469

Type: Tautomer
Formula: C₁₀H₁₀O₂

SMILES:

O=C(\C=C/O)c1ccc(cc1)C

InChI:

InChI=1/C10H10O2/c1-8-2-4-9(5-3-8)10(12)6-7-11/h2-7,11H,1H3/b7-6-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.0038 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 162.188 g/mol	logS: -2.04481	SlogP: 2.24942	Reactive groups: 1

Topological Properties
Globularity: 0.00786837	Sterimol/B1: 2.10263	Sterimol/B2: 2.51218	Sterimol/B3: 3.40153
Sterimol/B4: 4.11353	Sterimol/L: 12.6698

Surface and Volume Properties
Accessible surface: 368.091	Positive charged surface: 196.827	Negative charged surface: 171.264	Volume: 163.875
Hydrophobic surface: 292.083	Hydrophilic surface: 76.008

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

Parent related molecule:

MMs01529465
ENAMINE-ZINC03888445