MMsINC Database Search


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MMsINC code: MMs02248041

Type: Neutral
Formula: C₁₁H₈O₂

SMILES:

O=C1C=C(c2c(cccc2)C1=O)C

InChI:

InChI=1/C11H8O2/c1-7-6-10(12)11(13)9-5-3-2-4-8(7)9/h2-6H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.1803 kcal/mol

Physical Properties
Molecular Weight: 172.183 g/mol	logS: -2.97976	SlogP: 1.8553	Reactive groups: 1

Topological Properties
Globularity: 0.0167865	Sterimol/B1: 2.18956	Sterimol/B2: 2.37322	Sterimol/B3: 2.37688
Sterimol/B4: 6.75112	Sterimol/L: 10.1354

Surface and Volume Properties
Accessible surface: 347.536	Positive charged surface: 168.727	Negative charged surface: 178.809	Volume: 166.125
Hydrophobic surface: 258.845	Hydrophilic surface: 88.691

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.