MMsINC Database Search


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

ACROSORGANICS-ZINC00132136

MMsINC code: MMs00004378

Type: Tautomer
Formula: C₁₀H₁₀O₂

SMILES:

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

InChI:

InChI=1/C10H10O2/c1-8(11)7-10(12)9-5-3-2-4-6-9/h2-7,12H,1H3/b10-7-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.1631 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 162.188 g/mol	logS: -1.87705	SlogP: 2.1745	Reactive groups: 1

Topological Properties
Globularity: 0.00897905	Sterimol/B1: 2.09848	Sterimol/B2: 2.51263	Sterimol/B3: 3.57756
Sterimol/B4: 4.51232	Sterimol/L: 12.3324

Surface and Volume Properties
Accessible surface: 360.883	Positive charged surface: 196.444	Negative charged surface: 164.439	Volume: 164.125
Hydrophobic surface: 292.695	Hydrophilic surface: 68.188

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:

MMs00004376
ACROSORGANICS-ZINC00132136