MMsINC Database Search


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MMsINC code: MMs03296699

Type: Neutral
Formula: C₁₀H₁₆O

SMILES:

O=C1CC(CC(C)=C1CC)C

InChI:

InChI=1/C10H16O/c1-4-9-8(3)5-7(2)6-10(9)11/h7H,4-6H2,1-3H3/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.9287 kcal/mol

Physical Properties
Molecular Weight: 152.237 g/mol	logS: -2.2334	SlogP: 2.7119	Reactive groups: 1

Topological Properties
Globularity: 0.115048	Sterimol/B1: 2.18541	Sterimol/B2: 3.6061	Sterimol/B3: 3.60747
Sterimol/B4: 4.93861	Sterimol/L: 11.1281

Surface and Volume Properties
Accessible surface: 362.342	Positive charged surface: 248.623	Negative charged surface: 113.719	Volume: 173.125
Hydrophobic surface: 281.523	Hydrophilic surface: 80.819

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.