MMsINC Database Search


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MMsINC code: MMs03504628

Type: Neutral
Formula: C₁₂H₁₄O

SMILES:

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

InChI:

InChI=1/C12H14O/c1-3-9-12(2,10-13)11-7-5-4-6-8-11/h3-8,10H,1,9H2,2H3/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.8885 kcal/mol

Physical Properties
Molecular Weight: 174.243 g/mol	logS: -2.53384	SlogP: 2.7193	Reactive groups: 1

Topological Properties
Globularity: 0.133819	Sterimol/B1: 2.36596	Sterimol/B2: 2.45116	Sterimol/B3: 5.05812
Sterimol/B4: 5.61607	Sterimol/L: 12.3487

Surface and Volume Properties
Accessible surface: 381.861	Positive charged surface: 219.109	Negative charged surface: 162.752	Volume: 192.625
Hydrophobic surface: 281.731	Hydrophilic surface: 100.13

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.