MMsINC Database Search


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MMsINC code: MMs02217996

Type: Neutral
Formula: C₁₅H₁₄O₅

SMILES:

O1c2c(CC(O)C1c1ccc(O)cc1)c(O)cc(O)c2

InChI:

InChI=1/C15H14O5/c16-9-3-1-8(2-4-9)15-13(19)7-11-12(18)5-10(17)6-14(11)20-15/h1-6,13,15-19H,7H2/t13-,15+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.9402 kcal/mol

Physical Properties
Molecular Weight: 274.272 g/mol	logS: -2.09864	SlogP: 1.93597	Reactive groups: 0

Topological Properties
Globularity: 0.0663181	Sterimol/B1: 2.31419	Sterimol/B2: 4.08155	Sterimol/B3: 4.4318
Sterimol/B4: 5.10454	Sterimol/L: 14.67

Surface and Volume Properties
Accessible surface: 483.26	Positive charged surface: 310.579	Negative charged surface: 172.681	Volume: 245.75
Hydrophobic surface: 294.233	Hydrophilic surface: 189.027

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.