MMsINC Database Search


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MMsINC code: MMs02239880

Type: Neutral
Formula: C₁₂H₁₁NO₅

SMILES:

O1N=C(C(O)(C(OCC)=O)C1=O)c1ccccc1

InChI:

InChI=1/C12H11NO5/c1-2-17-10(14)12(16)9(13-18-11(12)15)8-6-4-3-5-7-8/h3-7,16H,2H2,1H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.8652 kcal/mol

Physical Properties
Molecular Weight: 249.222 g/mol	logS: -3.30654	SlogP: 0.2417	Reactive groups: 0

Topological Properties
Globularity: 0.0812072	Sterimol/B1: 3.03	Sterimol/B2: 3.26466	Sterimol/B3: 3.59275
Sterimol/B4: 6.61187	Sterimol/L: 13.15

Surface and Volume Properties
Accessible surface: 448.216	Positive charged surface: 239.351	Negative charged surface: 208.865	Volume: 218
Hydrophobic surface: 293.534	Hydrophilic surface: 154.682

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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: no related molecules available.