MMsINC Database Search


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MMsINC code: MMs00830777

Type: Neutral
Formula: C₁₁H₆O₃

SMILES:

O1c2c(C=CC1=O)ccc1occc12

InChI:

InChI=1/C11H6O3/c12-10-4-2-7-1-3-9-8(5-6-13-9)11(7)14-10/h1-6H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.8886 kcal/mol

Physical Properties
Molecular Weight: 186.166 g/mol	logS: -4.21633	SlogP: 2.365	Reactive groups: 0

Topological Properties
Globularity: 2.12859e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09857	Sterimol/B3: 2.45933
Sterimol/B4: 6.48022	Sterimol/L: 11.4258

Surface and Volume Properties
Accessible surface: 354.852	Positive charged surface: 166.877	Negative charged surface: 181.888	Volume: 166.625
Hydrophobic surface: 279.654	Hydrophilic surface: 75.198

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.