MMsINC Database Search


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MMsINC code: MMs02657929

Type: Neutral
Formula: C₁₃H₈O₃

SMILES:

Oc1c-2c(ccc1)C(=O)c1c-2c(O)ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.2316 kcal/mol

Physical Properties
Molecular Weight: 212.204 g/mol	logS: -3.51467	SlogP: 2.3092	Reactive groups: 0

Topological Properties
Globularity: 0.00977394	Sterimol/B1: 2.1283	Sterimol/B2: 2.22169	Sterimol/B3: 4.61059
Sterimol/B4: 4.66895	Sterimol/L: 12.0246

Surface and Volume Properties
Accessible surface: 387.182	Positive charged surface: 213.711	Negative charged surface: 162.02	Volume: 191.5
Hydrophobic surface: 271.131	Hydrophilic surface: 116.051

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.