MMsINC Database Search


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MMsINC code: MMs02264003

Type: Neutral
Formula: C₁₁H₁₀O₃

SMILES:

O1c2c(cccc2)C(=O)C(CO)=C1C

InChI:

InChI=1/C11H10O3/c1-7-9(6-12)11(13)8-4-2-3-5-10(8)14-7/h2-5,12H,6H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.3318 kcal/mol

Physical Properties
Molecular Weight: 190.198 g/mol	logS: -2.595	SlogP: 1.528	Reactive groups: 1

Topological Properties
Globularity: 0.0308959	Sterimol/B1: 2.23161	Sterimol/B2: 2.47518	Sterimol/B3: 2.95032
Sterimol/B4: 6.02766	Sterimol/L: 11.4892

Surface and Volume Properties
Accessible surface: 379.774	Positive charged surface: 223.293	Negative charged surface: 156.481	Volume: 180.125
Hydrophobic surface: 284.731	Hydrophilic surface: 95.043

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.