MMsINC Database Search


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MMsINC code: MMs00012884

Type: Neutral
Formula: C₁₀H₁₀O

SMILES:

OC(C#C)(C)c1ccccc1

InChI:

InChI=1/C10H10O/c1-3-10(2,11)9-7-5-4-6-8-9/h1,4-8,11H,2H3/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.1407 kcal/mol

Physical Properties
Molecular Weight: 146.189 g/mol	logS: -2.40176	SlogP: 1.83881	Reactive groups: 0

Topological Properties
Globularity: 0.239579	Sterimol/B1: 2.41099	Sterimol/B2: 2.42028	Sterimol/B3: 4.7959
Sterimol/B4: 5.06314	Sterimol/L: 10.0314

Surface and Volume Properties
Accessible surface: 354.563	Positive charged surface: 172.613	Negative charged surface: 181.949	Volume: 158.75
Hydrophobic surface: 298.054	Hydrophilic surface: 56.509

Pharmacophoric Properties
Hydrogen bond donors: 1	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.