MMsINC Database Search


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MMsINC code: MMs02901477

Type: Neutral
Formula: C₁₂H₁₁NO₅

SMILES:

OC(=O)C1CC1C(=O)Nc1ccccc1C(O)=O

InChI:

InChI=1/C12H11NO5/c14-10(7-5-8(7)12(17)18)13-9-4-2-1-3-6(9)11(15)16/h1-4,7-8H,5H2,(H,13,14)(H,15,16)(H,17,18)/t7-,8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.5927 kcal/mol

Physical Properties
Molecular Weight: 249.222 g/mol	logS: -1.41578	SlogP: 1.044	Reactive groups: 0

Topological Properties
Globularity: 0.0403813	Sterimol/B1: 3.28658	Sterimol/B2: 3.34091	Sterimol/B3: 3.36032
Sterimol/B4: 6.47247	Sterimol/L: 14.3808

Surface and Volume Properties
Accessible surface: 454.818	Positive charged surface: 258.156	Negative charged surface: 196.663	Volume: 216.875
Hydrophobic surface: 222.375	Hydrophilic surface: 232.443

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs02901478
PUBCHEM-ZINC02562131