MMsINC Database Search


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MMsINC code: MMs02110366

Type: Neutral
Formula: C₁₂H₁₁NO₆

SMILES:

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

InChI:

InChI=1/C12H11NO6/c1-19-12(18)8-3-2-7(6-9(8)14)13-10(15)4-5-11(16)17/h2-6,14H,1H3,(H,13,15)(H,16,17)/b5-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.789 kcal/mol

Physical Properties
Molecular Weight: 265.221 g/mol	logS: -2.10841	SlogP: 0.7581	Reactive groups: 0

Topological Properties
Globularity: 0.00994984	Sterimol/B1: 2.49394	Sterimol/B2: 2.50194	Sterimol/B3: 2.52692
Sterimol/B4: 5.80428	Sterimol/L: 17.2067

Surface and Volume Properties
Accessible surface: 491.132	Positive charged surface: 301.752	Negative charged surface: 189.379	Volume: 228.125
Hydrophobic surface: 262.544	Hydrophilic surface: 228.588

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

MMs02110367
KEYORGANICS-ZINC02510530