MMsINC Database Search


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MMsINC code: MMs02479752

Type: Neutral
Formula: C₁₀H₁₀O

SMILES:

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

InChI:

InChI=1/C10H10O/c1-2-6-10(11)9-7-4-3-5-8-9/h2-8H,1H3/b6-2-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.7422 kcal/mol

Physical Properties
Molecular Weight: 146.189 g/mol	logS: -2.51642	SlogP: 2.4454	Reactive groups: 1

Topological Properties
Globularity: 0.0099441	Sterimol/B1: 2.37518	Sterimol/B2: 2.3753	Sterimol/B3: 3.21441
Sterimol/B4: 4.22613	Sterimol/L: 12.1712

Surface and Volume Properties
Accessible surface: 355.444	Positive charged surface: 191.718	Negative charged surface: 163.725	Volume: 158.75
Hydrophobic surface: 312.846	Hydrophilic surface: 42.598

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.