MMsINC Database Search


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MMsINC code: MMs00846664

Type: Neutral
Formula: C₁₁H₁₀O₃

SMILES:

O1c2c(C(=CC1=O)C)c(O)cc(c2)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.2968 kcal/mol

Physical Properties
Molecular Weight: 190.198 g/mol	logS: -3.21337	SlogP: 2.02292	Reactive groups: 0

Topological Properties
Globularity: 0.0247775	Sterimol/B1: 2.28731	Sterimol/B2: 2.51065	Sterimol/B3: 4.27719
Sterimol/B4: 5.08084	Sterimol/L: 11.0294

Surface and Volume Properties
Accessible surface: 373.066	Positive charged surface: 214.724	Negative charged surface: 158.342	Volume: 177.75
Hydrophobic surface: 272.462	Hydrophilic surface: 100.604

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.