MMsINC Database Search


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MMsINC code: MMs03090178

Type: Neutral
Formula: C₁₅H₁₄O₈

SMILES:

O1c2c(C(O)C(O)C1c1cc(O)c(O)c(O)c1)c(O)cc(O)c2

InChI:

InChI=1/C15H14O8/c16-6-3-7(17)11-10(4-6)23-15(14(22)13(11)21)5-1-8(18)12(20)9(19)2-5/h1-4,13-22H/t13-,14+,15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.623 kcal/mol

Physical Properties
Molecular Weight: 322.269 g/mol	logS: -1.11073	SlogP: 0.9336	Reactive groups: 0

Topological Properties
Globularity: 0.0777879	Sterimol/B1: 2.34607	Sterimol/B2: 3.89896	Sterimol/B3: 4.66842
Sterimol/B4: 5.41664	Sterimol/L: 14.7013

Surface and Volume Properties
Accessible surface: 515.132	Positive charged surface: 339.919	Negative charged surface: 175.213	Volume: 264.625
Hydrophobic surface: 199.312	Hydrophilic surface: 315.82

Pharmacophoric Properties
Hydrogen bond donors: 7	Hydrogen bond acceptors: 8	Acid groups: 0	Basic groups: 0
Chiral centers: 3

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.