MMsINC Database Search


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MMsINC code: MMs00457787

Type: Neutral
Formula: C₁₃H₈O₃

SMILES:

O1c2c(c3c(cc2)cccc3)C(O)=CC1=O

InChI:

InChI=1/C13H8O3/c14-10-7-12(15)16-11-6-5-8-3-1-2-4-9(8)13(10)11/h1-7,14H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.8886 kcal/mol

Physical Properties
Molecular Weight: 212.204 g/mol	logS: -4.32296	SlogP: 2.6577	Reactive groups: 0

Topological Properties
Globularity: 2.64937e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.10075	Sterimol/B3: 3.7404
Sterimol/B4: 5.48747	Sterimol/L: 12.3704

Surface and Volume Properties
Accessible surface: 386.919	Positive charged surface: 195.53	Negative charged surface: 180.318	Volume: 192
Hydrophobic surface: 287.135	Hydrophilic surface: 99.784

Pharmacophoric Properties
Hydrogen bond donors: 1	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.