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MMsINC code: MMs02181582

Type: Neutral
Formula: C₁₀H₁₀O₂

SMILES:

OC(=O)c1ccccc1\C=C\C

InChI:

InChI=1/C10H10O2/c1-2-5-8-6-3-4-7-9(8)10(11)12/h2-7H,1H3,(H,11,12)/b5-2+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.1234 kcal/mol

Physical Properties
Molecular Weight: 162.188 g/mol	logS: -2.78137	SlogP: 2.4179	Reactive groups: 0

Topological Properties
Globularity: 0.0162407	Sterimol/B1: 2.1887	Sterimol/B2: 2.49491	Sterimol/B3: 4.7994
Sterimol/B4: 5.04753	Sterimol/L: 11.0617

Surface and Volume Properties
Accessible surface: 369.326	Positive charged surface: 211.493	Negative charged surface: 157.833	Volume: 164.875
Hydrophobic surface: 266.029	Hydrophilic surface: 103.297

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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Ions/Tautomers related molecules

MMs02181583
MDPI-ZINC03848131