MMsINC Database Search


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MMsINC code: MMs02382737

Type: Neutral
Formula: C₁₅H₁₀O₅

SMILES:

Oc1c2c(cc(c1)CO)C(=O)c1c(C2=O)c(O)ccc1

InChI:

InChI=1/C15H10O5/c16-6-7-4-9-13(11(18)5-7)15(20)12-8(14(9)19)2-1-3-10(12)17/h1-5,16-18H,6H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.2371 kcal/mol

Physical Properties
Molecular Weight: 270.24 g/mol	logS: -2.93212	SlogP: 1.6319	Reactive groups: 0

Topological Properties
Globularity: 0.0228178	Sterimol/B1: 2.7199	Sterimol/B2: 2.75233	Sterimol/B3: 3.01905
Sterimol/B4: 6.27433	Sterimol/L: 13.9322

Surface and Volume Properties
Accessible surface: 455.929	Positive charged surface: 277.219	Negative charged surface: 178.71	Volume: 234.25
Hydrophobic surface: 244.571	Hydrophilic surface: 211.358

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.