MMsINC Database Search


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MMsINC code: MMs03214287

Type: Neutral
Formula: C₁₁H₈O₃

SMILES:

O1c2cc(OC=C)ccc2C=CC1=O

InChI:

InChI=1/C11H8O3/c1-2-13-9-5-3-8-4-6-11(12)14-10(8)7-9/h2-7H,1H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.9207 kcal/mol

Physical Properties
Molecular Weight: 188.182 g/mol	logS: -2.99283	SlogP: 2.1411	Reactive groups: 1

Topological Properties
Globularity: 0.000364103	Sterimol/B1: 2.097	Sterimol/B2: 2.23737	Sterimol/B3: 3.45501
Sterimol/B4: 4.39705	Sterimol/L: 13.3094

Surface and Volume Properties
Accessible surface: 378.083	Positive charged surface: 182.397	Negative charged surface: 195.686	Volume: 177.375
Hydrophobic surface: 269.743	Hydrophilic surface: 108.34

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.