MMsINC Database Search


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MMsINC code: MMs02846545

Type: Neutral
Formula: C₁₀H₈O₂

SMILES:

O1c2c(C=CC1=O)c(ccc2)C

InChI:

InChI=1/C10H8O2/c1-7-3-2-4-9-8(7)5-6-10(11)12-9/h2-6H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.3572 kcal/mol

Physical Properties
Molecular Weight: 160.172 g/mol	logS: -3.24492	SlogP: 1.92722	Reactive groups: 0

Topological Properties
Globularity: 0.0185039	Sterimol/B1: 2.08843	Sterimol/B2: 2.1022	Sterimol/B3: 2.51208
Sterimol/B4: 6.64084	Sterimol/L: 10.4133

Surface and Volume Properties
Accessible surface: 336.715	Positive charged surface: 177.984	Negative charged surface: 158.732	Volume: 155
Hydrophobic surface: 269.063	Hydrophilic surface: 67.652

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.