MMsINC Database Search


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MMsINC code: MMs03275410

Type: Neutral
Formula: C₁₀H₁₆O

SMILES:

O=C(C)C1(CCC(=CC1)C)C

InChI:

InChI=1/C10H16O/c1-8-4-6-10(3,7-5-8)9(2)11/h4H,5-7H2,1-3H3/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.6976 kcal/mol

Physical Properties
Molecular Weight: 152.237 g/mol	logS: -1.15162	SlogP: 2.7119	Reactive groups: 0

Topological Properties
Globularity: 0.267906	Sterimol/B1: 3.6313	Sterimol/B2: 3.6955	Sterimol/B3: 3.70815
Sterimol/B4: 4.30124	Sterimol/L: 9.69465

Surface and Volume Properties
Accessible surface: 350.828	Positive charged surface: 234.56	Negative charged surface: 116.268	Volume: 171.5
Hydrophobic surface: 295.017	Hydrophilic surface: 55.811

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.