MMsINC Database Search


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MMsINC code: MMs01735582

Type: Neutral
Formula: C₁₁H₁₀O₃

SMILES:

O1c2c(ccc(O)c2)C(C)=C(C)C1=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.6679 kcal/mol

Physical Properties
Molecular Weight: 190.198 g/mol	logS: -2.7564	SlogP: 2.1046	Reactive groups: 0

Topological Properties
Globularity: 0.0231564	Sterimol/B1: 2.02612	Sterimol/B2: 2.37164	Sterimol/B3: 2.48382
Sterimol/B4: 6.49119	Sterimol/L: 11.572

Surface and Volume Properties
Accessible surface: 372.71	Positive charged surface: 212.444	Negative charged surface: 160.266	Volume: 176.625
Hydrophobic surface: 261.91	Hydrophilic surface: 110.8

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.