MMsINC Database Search


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MMsINC code: MMs00045265

Type: Neutral
Formula: C₁₀H₈O₂

SMILES:

O1CC(=Cc2c1cccc2)C=O

InChI:

InChI=1/C10H8O2/c11-6-8-5-9-3-1-2-4-10(9)12-7-8/h1-6H,7H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.5058 kcal/mol

Physical Properties
Molecular Weight: 160.172 g/mol	logS: -2.10562	SlogP: 1.6613	Reactive groups: 1

Topological Properties
Globularity: 0.0211367	Sterimol/B1: 2.47857	Sterimol/B2: 2.64638	Sterimol/B3: 3.06662
Sterimol/B4: 4.76664	Sterimol/L: 11.4355

Surface and Volume Properties
Accessible surface: 340.527	Positive charged surface: 202.817	Negative charged surface: 137.71	Volume: 156
Hydrophobic surface: 256.103	Hydrophilic surface: 84.424

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.