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MDPI-ZINC04261451

MMsINC code: MMs02184695

Type: Tautomer
Formula: C₁₁H₁₂O₂

SMILES:

O=C(\C=C/O)CCc1ccccc1

InChI:

InChI=1/C11H12O2/c12-9-8-11(13)7-6-10-4-2-1-3-5-10/h1-5,8-9,12H,6-7H2/b9-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.6402 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 176.215 g/mol	logS: -1.51428	SlogP: 2.25997	Reactive groups: 1

Topological Properties
Globularity: 0.0698743	Sterimol/B1: 3.069	Sterimol/B2: 3.35953	Sterimol/B3: 3.61745
Sterimol/B4: 3.6184	Sterimol/L: 13.8271

Surface and Volume Properties
Accessible surface: 402.736	Positive charged surface: 234.073	Negative charged surface: 168.664	Volume: 184.875
Hydrophobic surface: 329.42	Hydrophilic surface: 73.316

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

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Parent related molecule:

MMs02184691
MDPI-ZINC04261451