MMsINC Database Search


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MMsINC code: MMs00099805

Type: Neutral
Formula: C₁₄H₁₁NO₅

SMILES:

O(C(OCc1ccccc1)=O)c1cc(cnc1)C(O)=O

InChI:

InChI=1/C14H11NO5/c16-13(17)11-6-12(8-15-7-11)20-14(18)19-9-10-4-2-1-3-5-10/h1-8H,9H2,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.4813 kcal/mol

Physical Properties
Molecular Weight: 273.244 g/mol	logS: -2.28702	SlogP: 2.7618	Reactive groups: 0

Topological Properties
Globularity: 0.02184	Sterimol/B1: 2.3818	Sterimol/B2: 3.55827	Sterimol/B3: 4.0082
Sterimol/B4: 4.55874	Sterimol/L: 17.1106

Surface and Volume Properties
Accessible surface: 508.698	Positive charged surface: 308.505	Negative charged surface: 200.192	Volume: 243
Hydrophobic surface: 338.296	Hydrophilic surface: 170.402

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs00099806
ASINEX-ZINC00251639