MMsINC Database Search


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MMsINC code: MMs02245043

Type: Neutral
Formula: C₁₁H₁₄O

SMILES:

O=CC(Cc1ccc(cc1)C)C

InChI:

InChI=1/C11H14O/c1-9-3-5-11(6-4-9)7-10(2)8-12/h3-6,8,10H,7H2,1-2H3/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.2226 kcal/mol

Physical Properties
Molecular Weight: 162.232 g/mol	logS: -2.01007	SlogP: 2.37249	Reactive groups: 1

Topological Properties
Globularity: 0.0867303	Sterimol/B1: 2.8759	Sterimol/B2: 3.37587	Sterimol/B3: 3.4513
Sterimol/B4: 3.99286	Sterimol/L: 12.2981

Surface and Volume Properties
Accessible surface: 383.475	Positive charged surface: 235.034	Negative charged surface: 148.441	Volume: 181.5
Hydrophobic surface: 310.503	Hydrophilic surface: 72.972

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.