MMsINC Database Search


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MMsINC code: MMs01223679

Type: Neutral
Formula: C₁₁H₁₀O₃

SMILES:

O1c2c(ccc(O)c2)C(=CC1=O)CC

InChI:

InChI=1/C11H10O3/c1-2-7-5-11(13)14-10-6-8(12)3-4-9(7)10/h3-6,12H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.4892 kcal/mol

Physical Properties
Molecular Weight: 190.198 g/mol	logS: -3.25467	SlogP: 2.1046	Reactive groups: 0

Topological Properties
Globularity: 0.0681113	Sterimol/B1: 2.14685	Sterimol/B2: 2.53076	Sterimol/B3: 3.4816
Sterimol/B4: 6.9684	Sterimol/L: 10.821

Surface and Volume Properties
Accessible surface: 377.139	Positive charged surface: 217.754	Negative charged surface: 159.385	Volume: 178.625
Hydrophobic surface: 234.968	Hydrophilic surface: 142.171

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.