MMsINC Database Search


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MMsINC code: MMs02188342

Type: Neutral
Formula: C₁₅H₈O₇

SMILES:

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

InChI:

InChI=1/C15H8O7/c16-6-3-8-12(10(18)4-6)14(20)11-7(13(8)19)1-5(15(21)22)2-9(11)17/h1-4,16-18H,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.4043 kcal/mol

Physical Properties
Molecular Weight: 300.222 g/mol	logS: -2.76855	SlogP: 1.277	Reactive groups: 0

Topological Properties
Globularity: 0.0131484	Sterimol/B1: 2.38738	Sterimol/B2: 2.40851	Sterimol/B3: 3.13648
Sterimol/B4: 5.91617	Sterimol/L: 14.7395

Surface and Volume Properties
Accessible surface: 467.156	Positive charged surface: 263.586	Negative charged surface: 203.57	Volume: 240.875
Hydrophobic surface: 172.231	Hydrophilic surface: 294.925

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 7	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

MMs02188343
MICROSOURCE-ZINC03977762