MMsINC Database Search


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MMsINC code: MMs02896521

Type: Neutral
Formula: C₁₁H₁₁NO₄

SMILES:

O(CC#N)c1ccc(OC(=O)C)cc1OC

InChI:

InChI=1/C11H11NO4/c1-8(13)16-9-3-4-10(15-6-5-12)11(7-9)14-2/h3-4,7H,6H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.7068 kcal/mol

Physical Properties
Molecular Weight: 221.212 g/mol	logS: -2.21653	SlogP: 1.52288	Reactive groups: 0

Topological Properties
Globularity: 0.0364271	Sterimol/B1: 2.81554	Sterimol/B2: 2.8896	Sterimol/B3: 3.11531
Sterimol/B4: 6.54476	Sterimol/L: 14.8446

Surface and Volume Properties
Accessible surface: 452.47	Positive charged surface: 295.921	Negative charged surface: 156.549	Volume: 207
Hydrophobic surface: 298.244	Hydrophilic surface: 154.226

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.