MMsINC Database Search


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MMsINC code: MMs02546506

Type: Neutral
Formula: C₁₁H₁₀O₃

SMILES:

O1c2c(cc(cc2)CC)C(O)=CC1=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.6465 kcal/mol

Physical Properties
Molecular Weight: 190.198 g/mol	logS: -3.43422	SlogP: 2.06687	Reactive groups: 0

Topological Properties
Globularity: 0.0490395	Sterimol/B1: 2.06376	Sterimol/B2: 3.42447	Sterimol/B3: 3.62332
Sterimol/B4: 5.22577	Sterimol/L: 12.2669

Surface and Volume Properties
Accessible surface: 377.704	Positive charged surface: 220.985	Negative charged surface: 156.719	Volume: 178.125
Hydrophobic surface: 245.451	Hydrophilic surface: 132.253

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.