MMsINC Database Search


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MMsINC code: MMs02230578

Type: Neutral
Formula: C₁₀H₁₀O₂

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.9477 kcal/mol

Physical Properties
Molecular Weight: 162.188 g/mol	logS: -1.98322	SlogP: 1.8728	Reactive groups: 1

Topological Properties
Globularity: 0.0823907	Sterimol/B1: 2.36674	Sterimol/B2: 2.60463	Sterimol/B3: 3.20269
Sterimol/B4: 5.97185	Sterimol/L: 10.9229

Surface and Volume Properties
Accessible surface: 360.765	Positive charged surface: 225.312	Negative charged surface: 135.453	Volume: 165.5
Hydrophobic surface: 293.032	Hydrophilic surface: 67.733

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.