MMsINC Database Search


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MMsINC code: MMs00445909

Type: Neutral
Formula: C₁₁H₁₀O₃

SMILES:

O1c2c(cccc2)C(O)=C(CC)C1=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.3622 kcal/mol

Physical Properties
Molecular Weight: 190.198 g/mol	logS: -2.97725	SlogP: 2.2847	Reactive groups: 0

Topological Properties
Globularity: 0.0491107	Sterimol/B1: 2.1254	Sterimol/B2: 3.49092	Sterimol/B3: 3.84351
Sterimol/B4: 4.33208	Sterimol/L: 12.171

Surface and Volume Properties
Accessible surface: 375.899	Positive charged surface: 218.146	Negative charged surface: 157.753	Volume: 179.75
Hydrophobic surface: 265.98	Hydrophilic surface: 109.919

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.