MMsINC Database Search


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

MMsINC code: MMs02184688

Type: Tautomer
Formula: C₁₁H₁₂O₂

SMILES:

O=C(/C(=C/O)/Cc1ccccc1)C

InChI:

InChI=1/C11H12O2/c1-9(13)11(8-12)7-10-5-3-2-4-6-10/h2-6,8,12H,7H2,1H3/b11-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.9481 kcal/mol

Physical Properties
Molecular Weight: 176.215 g/mol	logS: -1.64931	SlogP: 2.25997	Reactive groups: 1

Topological Properties
Globularity: 0.145487	Sterimol/B1: 2.16188	Sterimol/B2: 3.04919	Sterimol/B3: 3.61537
Sterimol/B4: 6.1564	Sterimol/L: 10.5443

Surface and Volume Properties
Accessible surface: 374.38	Positive charged surface: 215.745	Negative charged surface: 158.635	Volume: 182
Hydrophobic surface: 292.8	Hydrophilic surface: 81.58

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:

MMs02184684
MDPI-ZINC04261449