MMsINC Database Search


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MMsINC code: MMs00829429

Type: Neutral
Formula: C₁₁H₁₀O₃

SMILES:

O1c2c(ccc(O)c2C)C(=CC1=O)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.6104 kcal/mol

Physical Properties
Molecular Weight: 190.198 g/mol	logS: -2.89992	SlogP: 2.02292	Reactive groups: 0

Topological Properties
Globularity: 0.0265392	Sterimol/B1: 2.36276	Sterimol/B2: 2.60724	Sterimol/B3: 3.57001
Sterimol/B4: 6.24538	Sterimol/L: 10.7355

Surface and Volume Properties
Accessible surface: 376.579	Positive charged surface: 216.025	Negative charged surface: 160.554	Volume: 177.625
Hydrophobic surface: 272.285	Hydrophilic surface: 104.294

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.