MMsINC Database Search


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MMsINC code: MMs00366229

Type: Neutral
Formula: C₁₇H₁₀O

SMILES:

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

InChI:

InChI=1/C17H10O/c1-3-13-5-9-15(10-6-13)17(18)16-11-7-14(4-2)8-12-16/h1-2,5-12H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.7767 kcal/mol

Physical Properties
Molecular Weight: 230.266 g/mol	logS: -5.24211	SlogP: 2.88022	Reactive groups: 0

Topological Properties
Globularity: 0.0198095	Sterimol/B1: 2.16814	Sterimol/B2: 2.52845	Sterimol/B3: 2.84868
Sterimol/B4: 6.30934	Sterimol/L: 16.6414

Surface and Volume Properties
Accessible surface: 479.25	Positive charged surface: 195.773	Negative charged surface: 283.476	Volume: 241.875
Hydrophobic surface: 445.162	Hydrophilic surface: 34.088

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.