MMsINC Database Search


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MMsINC code: MMs01288968

Type: Neutral
Formula: C₁₀H₈O₂

SMILES:

O1C(=Cc2c(cccc2)C1=O)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.532 kcal/mol

Physical Properties
Molecular Weight: 160.172 g/mol	logS: -2.78795	SlogP: 2.2178	Reactive groups: 0

Topological Properties
Globularity: 0.0173866	Sterimol/B1: 2.17484	Sterimol/B2: 2.50342	Sterimol/B3: 3.82913
Sterimol/B4: 4.89431	Sterimol/L: 11.0204

Surface and Volume Properties
Accessible surface: 340.377	Positive charged surface: 181.384	Negative charged surface: 158.993	Volume: 155.5
Hydrophobic surface: 280.867	Hydrophilic surface: 59.51

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.