MMsINC Database Search


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MMsINC code: MMs02216377

Type: Neutral
Formula: C₁₃H₈O₂

SMILES:

O1c2c(-c3c(cccc3)C1=O)cccc2

InChI:

InChI=1/C13H8O2/c14-13-11-7-2-1-5-9(11)10-6-3-4-8-12(10)15-13/h1-8H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.6922 kcal/mol

Physical Properties
Molecular Weight: 196.205 g/mol	logS: -4.69156	SlogP: 2.8862	Reactive groups: 0

Topological Properties
Globularity: 0.00704865	Sterimol/B1: 2.19995	Sterimol/B2: 2.45396	Sterimol/B3: 2.48459
Sterimol/B4: 6.3784	Sterimol/L: 12.1349

Surface and Volume Properties
Accessible surface: 377.04	Positive charged surface: 180.516	Negative charged surface: 185.832	Volume: 186.75
Hydrophobic surface: 316.145	Hydrophilic surface: 60.895

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.