MMsINC Database Search


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MMsINC code: MMs01737144

Type: Neutral
Formula: C₁₅H₁₄O₅

SMILES:

O(C)c1ccccc1CC(=O)c1c(O)cc(O)cc1O

InChI:

InChI=1/C15H14O5/c1-20-14-5-3-2-4-9(14)6-11(17)15-12(18)7-10(16)8-13(15)19/h2-5,7-8,16,18-19H,6H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.2636 kcal/mol

Physical Properties
Molecular Weight: 274.272 g/mol	logS: -2.48369	SlogP: 2.23737	Reactive groups: 0

Topological Properties
Globularity: 0.134393	Sterimol/B1: 2.43874	Sterimol/B2: 4.12373	Sterimol/B3: 4.20103
Sterimol/B4: 7.38649	Sterimol/L: 14.779

Surface and Volume Properties
Accessible surface: 494.623	Positive charged surface: 329.203	Negative charged surface: 165.421	Volume: 251.25
Hydrophobic surface: 347.969	Hydrophilic surface: 146.654

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.