MMsINC Database Search


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MMsINC code: MMs00449324

Type: Neutral
Formula: C₁₀H₈O₂

SMILES:

O1c2c(C=CC1=O)cccc2C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.3745 kcal/mol

Physical Properties
Molecular Weight: 160.172 g/mol	logS: -2.93147	SlogP: 1.92722	Reactive groups: 0

Topological Properties
Globularity: 0.0174554	Sterimol/B1: 2.10453	Sterimol/B2: 2.51229	Sterimol/B3: 2.61749
Sterimol/B4: 6.19836	Sterimol/L: 10.0103

Surface and Volume Properties
Accessible surface: 341.546	Positive charged surface: 186.555	Negative charged surface: 154.991	Volume: 154.5
Hydrophobic surface: 280.286	Hydrophilic surface: 61.26

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.