MMsINC Database Search


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MMsINC code: MMs02322223

Type: Neutral
Formula: C₁₂H₁₄O

SMILES:

Oc1c(cccc1CC=C)CC=C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.0494 kcal/mol

Physical Properties
Molecular Weight: 174.243 g/mol	logS: -3.33925	SlogP: 2.84914	Reactive groups: 0

Topological Properties
Globularity: 0.0848257	Sterimol/B1: 2.49421	Sterimol/B2: 3.08656	Sterimol/B3: 3.46399
Sterimol/B4: 5.37509	Sterimol/L: 13.0843

Surface and Volume Properties
Accessible surface: 403.683	Positive charged surface: 248.13	Negative charged surface: 155.553	Volume: 195.25
Hydrophobic surface: 280.82	Hydrophilic surface: 122.863

Pharmacophoric Properties
Hydrogen bond donors: 1	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.