MMsINC Database Search


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MMsINC code: MMs03207842

Type: Neutral
Formula: C₁₁H₁₂O

SMILES:

O=CC(\C=C\C)c1ccccc1

InChI:

InChI=1/C11H12O/c1-2-6-11(9-12)10-7-4-3-5-8-10/h2-9,11H,1H3/b6-2+/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.1064 kcal/mol

Physical Properties
Molecular Weight: 160.216 g/mol	logS: -2.4671	SlogP: 2.5452	Reactive groups: 1

Topological Properties
Globularity: 0.227949	Sterimol/B1: 2.37058	Sterimol/B2: 3.61188	Sterimol/B3: 3.90261
Sterimol/B4: 6.29079	Sterimol/L: 11.5711

Surface and Volume Properties
Accessible surface: 385.833	Positive charged surface: 222.616	Negative charged surface: 163.217	Volume: 176.375
Hydrophobic surface: 311.511	Hydrophilic surface: 74.322

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.