MMsINC Database Search


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MMsINC code: MMs03077363

Type: Neutral
Formula: C₁₈H₁₃NO₅

SMILES:

Oc1c2nc(ccc2ccc1C(O)=O)\C=C\c1cc(O)c(O)cc1

InChI:

InChI=1/C18H13NO5/c20-14-8-2-10(9-15(14)21)1-5-12-6-3-11-4-7-13(18(23)24)17(22)16(11)19-12/h1-9,20-22H,(H,23,24)/b5-1+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.4427 kcal/mol

Physical Properties
Molecular Weight: 323.304 g/mol	logS: -3.25717	SlogP: 3.2202	Reactive groups: 0

Topological Properties
Globularity: 0.00252396	Sterimol/B1: 2.097	Sterimol/B2: 2.36523	Sterimol/B3: 2.45116
Sterimol/B4: 7.60591	Sterimol/L: 17.5832

Surface and Volume Properties
Accessible surface: 558.692	Positive charged surface: 312.905	Negative charged surface: 240.251	Volume: 289
Hydrophobic surface: 314.038	Hydrophilic surface: 244.654

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 6	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

MMs03077364
PUBCHEM-ZINC03828929