MMsINC Database Search


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MMsINC code: MMs02218743

Type: Neutral
Formula: C₁₀H₁₄O

SMILES:

O=C1C=C(CCC1=C(C)C)C

InChI:

InChI=1/C10H14O/c1-7(2)9-5-4-8(3)6-10(9)11/h6H,4-5H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.6809 kcal/mol

Physical Properties
Molecular Weight: 150.221 g/mol	logS: -2.15086	SlogP: 2.632	Reactive groups: 1

Topological Properties
Globularity: 0.0867769	Sterimol/B1: 2.51089	Sterimol/B2: 3.60549	Sterimol/B3: 3.67024
Sterimol/B4: 3.99312	Sterimol/L: 10.7803

Surface and Volume Properties
Accessible surface: 360.397	Positive charged surface: 227.197	Negative charged surface: 133.2	Volume: 169.5
Hydrophobic surface: 318.355	Hydrophilic surface: 42.042

Pharmacophoric Properties
Hydrogen bond donors: 0	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.