MMsINC Database Search


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MMsINC code: MMs02812203

Type: Neutral
Formula: C₁₃H₁₀O

SMILES:

O=C(C=C)c1cc2c(cc1)cccc2

InChI:

InChI=1/C13H10O/c1-2-13(14)12-8-7-10-5-3-4-6-11(10)9-12/h2-9H,1H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.6991 kcal/mol

Physical Properties
Molecular Weight: 182.222 g/mol	logS: -4.0639	SlogP: 3.2085	Reactive groups: 1

Topological Properties
Globularity: 5.29784e-07	Sterimol/B1: 2.09843	Sterimol/B2: 2.10182	Sterimol/B3: 3.87575
Sterimol/B4: 4.40279	Sterimol/L: 13.5374

Surface and Volume Properties
Accessible surface: 391.773	Positive charged surface: 181.283	Negative charged surface: 199.419	Volume: 188.75
Hydrophobic surface: 318.314	Hydrophilic surface: 73.459

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.