MMsINC Database Search


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MMsINC code: MMs02825456

Type: Neutral
Formula: C₁₂H₈O₃

SMILES:

O1c2c(C=CC1=O)c(cc1occc12)C

InChI:

InChI=1/C12H8O3/c1-7-6-10-9(4-5-14-10)12-8(7)2-3-11(13)15-12/h2-6H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.9147 kcal/mol

Physical Properties
Molecular Weight: 200.193 g/mol	logS: -4.69025	SlogP: 2.67342	Reactive groups: 0

Topological Properties
Globularity: 0.0128211	Sterimol/B1: 2.10208	Sterimol/B2: 2.39746	Sterimol/B3: 2.51186
Sterimol/B4: 8.02128	Sterimol/L: 11.1882

Surface and Volume Properties
Accessible surface: 378.963	Positive charged surface: 189.011	Negative charged surface: 184.939	Volume: 182.625
Hydrophobic surface: 301.535	Hydrophilic surface: 77.428

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.