MMsINC Database Search


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MMsINC code: MMs00267021

Type: Neutral
Formula: C₁₀H₈O₂

SMILES:

O(CC#C)c1ccc(cc1)C=O

InChI:

InChI=1/C10H8O2/c1-2-7-12-10-5-3-9(8-11)4-6-10/h1,3-6,8H,7H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.9415 kcal/mol

Physical Properties
Molecular Weight: 160.172 g/mol	logS: -2.36002	SlogP: 1.51111	Reactive groups: 1

Topological Properties
Globularity: 0.00912511	Sterimol/B1: 2.37459	Sterimol/B2: 2.37552	Sterimol/B3: 3.71512
Sterimol/B4: 3.88932	Sterimol/L: 13.5564

Surface and Volume Properties
Accessible surface: 375.181	Positive charged surface: 183.883	Negative charged surface: 191.298	Volume: 161.625
Hydrophobic surface: 275.093	Hydrophilic surface: 100.088

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.