MMsINC Database Search


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MMsINC code: MMs02321781

Type: Neutral
Formula: C₁₁H₁₀O₃

SMILES:

O(C(=O)c1ccccc1C=O)CC=C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.9223 kcal/mol

Physical Properties
Molecular Weight: 190.198 g/mol	logS: -2.26895	SlogP: 1.8419	Reactive groups: 1

Topological Properties
Globularity: 0.0193919	Sterimol/B1: 2.20615	Sterimol/B2: 2.9412	Sterimol/B3: 4.17087
Sterimol/B4: 5.05661	Sterimol/L: 13.1526

Surface and Volume Properties
Accessible surface: 404.784	Positive charged surface: 230.649	Negative charged surface: 174.135	Volume: 187.25
Hydrophobic surface: 252.891	Hydrophilic surface: 151.893

Pharmacophoric Properties
Hydrogen bond donors: 0	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.