MMsINC Database Search


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MMsINC code: MMs02361952

Type: Neutral
Formula: C₉H₇NO₅

SMILES:

Oc1cc(NC(=O)C=O)ccc1C(O)=O

InChI:

InChI=1/C9H7NO5/c11-4-8(13)10-5-1-2-6(9(14)15)7(12)3-5/h1-4,12H,(H,10,13)(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.9652 kcal/mol

Physical Properties
Molecular Weight: 209.157 g/mol	logS: -1.22697	SlogP: 0.2278	Reactive groups: 1

Topological Properties
Globularity: 0.0130298	Sterimol/B1: 2.097	Sterimol/B2: 2.70985	Sterimol/B3: 2.82624
Sterimol/B4: 4.95886	Sterimol/L: 13.1416

Surface and Volume Properties
Accessible surface: 385.322	Positive charged surface: 221.55	Negative charged surface: 163.772	Volume: 172.875
Hydrophobic surface: 129.18	Hydrophilic surface: 256.142

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs02361953
NCID-ZINC01750459