MMsINC Database Search


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MMsINC code: MMs02111143

Type: Neutral
Formula: C₁₁H₁₁NO₄

SMILES:

O(C(=O)\C=C\OC(=O)c1ccc(N)cc1)C

InChI:

InChI=1/C11H11NO4/c1-15-10(13)6-7-16-11(14)8-2-4-9(12)5-3-8/h2-7H,12H2,1H3/b7-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.733 kcal/mol

Physical Properties
Molecular Weight: 221.212 g/mol	logS: -2.0767	SlogP: 1.1123	Reactive groups: 0

Topological Properties
Globularity: 0.00318133	Sterimol/B1: 2.37456	Sterimol/B2: 2.37457	Sterimol/B3: 3.47391
Sterimol/B4: 4.30079	Sterimol/L: 16.5756

Surface and Volume Properties
Accessible surface: 457.207	Positive charged surface: 280.92	Negative charged surface: 176.287	Volume: 202.625
Hydrophobic surface: 309.952	Hydrophilic surface: 147.255

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: no related molecules available.