MMsINC Database Search


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MMsINC code: MMs03541517

Type: Neutral
Formula: C₁₅H₁₂O₅

SMILES:

O1c2c(C(=O)CC1c1ccccc1O)c(O)cc(O)c2

InChI:

InChI=1/C15H12O5/c16-8-5-11(18)15-12(19)7-13(20-14(15)6-8)9-3-1-2-4-10(9)17/h1-6,13,16-18H,7H2/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.6736 kcal/mol

Physical Properties
Molecular Weight: 272.256 g/mol	logS: -2.45298	SlogP: 2.6054	Reactive groups: 0

Topological Properties
Globularity: 0.0720022	Sterimol/B1: 2.45999	Sterimol/B2: 2.72462	Sterimol/B3: 4.51286
Sterimol/B4: 6.21558	Sterimol/L: 14.1086

Surface and Volume Properties
Accessible surface: 469.065	Positive charged surface: 278.589	Negative charged surface: 190.477	Volume: 239.625
Hydrophobic surface: 296.991	Hydrophilic surface: 172.074

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.