MMsINC Database Search


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MMsINC code: MMs01771889

Type: Neutral
Formula: C₁₀H₁₀O₂

SMILES:

OC(C#CCO)c1ccccc1

InChI:

InChI=1/C10H10O2/c11-8-4-7-10(12)9-5-2-1-3-6-9/h1-3,5-6,10-12H,8H2/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.7152 kcal/mol

Physical Properties
Molecular Weight: 162.188 g/mol	logS: -1.8816	SlogP: 0.811208	Reactive groups: 0

Topological Properties
Globularity: 0.156669	Sterimol/B1: 2.64433	Sterimol/B2: 3.17494	Sterimol/B3: 4.43709
Sterimol/B4: 4.59402	Sterimol/L: 12.5291

Surface and Volume Properties
Accessible surface: 389.612	Positive charged surface: 222.975	Negative charged surface: 166.637	Volume: 167.625
Hydrophobic surface: 242.951	Hydrophilic surface: 146.661

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.