MMsINC Database Search


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MMsINC code: MMs03231259

Type: Neutral
Formula: C₁₁H₁₂O

SMILES:

O=C\C(=C\C)\c1ccccc1C

InChI:

InChI=1/C11H12O/c1-3-10(8-12)11-7-5-4-6-9(11)2/h3-8H,1-2H3/b10-3-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.9154 kcal/mol

Physical Properties
Molecular Weight: 160.216 g/mol	logS: -2.70113	SlogP: 2.59722	Reactive groups: 1

Topological Properties
Globularity: 0.323068	Sterimol/B1: 2.20094	Sterimol/B2: 2.38939	Sterimol/B3: 5.25693
Sterimol/B4: 5.90904	Sterimol/L: 10.1405

Surface and Volume Properties
Accessible surface: 363.471	Positive charged surface: 217.253	Negative charged surface: 146.218	Volume: 176.25
Hydrophobic surface: 298.715	Hydrophilic surface: 64.756

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.