MMsINC Database Search


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MMsINC code: MMs01780978

Type: Neutral
Formula: C₁₄H₂₀O

SMILES:

O=CC(Cc1ccc(cc1)C(C)C)CC

InChI:

InChI=1/C14H20O/c1-4-12(10-15)9-13-5-7-14(8-6-13)11(2)3/h5-8,10-12H,4,9H2,1-3H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.9555 kcal/mol

Physical Properties
Molecular Weight: 204.313 g/mol	logS: -3.55573	SlogP: 3.57757	Reactive groups: 1

Topological Properties
Globularity: 0.092616	Sterimol/B1: 2.60782	Sterimol/B2: 3.41646	Sterimol/B3: 4.1613
Sterimol/B4: 4.23572	Sterimol/L: 14.7073

Surface and Volume Properties
Accessible surface: 457.052	Positive charged surface: 306.28	Negative charged surface: 150.772	Volume: 232.75
Hydrophobic surface: 356.573	Hydrophilic surface: 100.479

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.