MMsINC Database Search


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MMsINC code: MMs00757208

Type: Neutral
Formula: C₁₁H₁₀O₄

SMILES:

o1c2c(cc(O)cc2)c(C(OC)=O)c1C

InChI:

InChI=1/C11H10O4/c1-6-10(11(13)14-2)8-5-7(12)3-4-9(8)15-6/h3-5,12H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.4796 kcal/mol

Physical Properties
Molecular Weight: 206.197 g/mol	logS: -3.16338	SlogP: 2.23342	Reactive groups: 0

Topological Properties
Globularity: 0.0423819	Sterimol/B1: 2.4671	Sterimol/B2: 2.96355	Sterimol/B3: 3.12111
Sterimol/B4: 6.85272	Sterimol/L: 11.8726

Surface and Volume Properties
Accessible surface: 416.809	Positive charged surface: 253.331	Negative charged surface: 157.942	Volume: 190
Hydrophobic surface: 318.05	Hydrophilic surface: 98.759

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.