MMsINC Database Search


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MMsINC code: MMs01724772

Type: Neutral
Formula: C₁₁H₁₃NO₄

SMILES:

O1C(CNC1=O)COc1ccccc1OC

InChI:

InChI=1/C11H13NO4/c1-14-9-4-2-3-5-10(9)15-7-8-6-12-11(13)16-8/h2-5,8H,6-7H2,1H3,(H,12,13)/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.1496 kcal/mol

Physical Properties
Molecular Weight: 223.228 g/mol	logS: -1.88387	SlogP: 1.1824	Reactive groups: 0

Topological Properties
Globularity: 0.0555368	Sterimol/B1: 2.5599	Sterimol/B2: 2.97097	Sterimol/B3: 3.97456
Sterimol/B4: 7.29141	Sterimol/L: 12.6996

Surface and Volume Properties
Accessible surface: 444.885	Positive charged surface: 312.649	Negative charged surface: 132.237	Volume: 205.625
Hydrophobic surface: 322.625	Hydrophilic surface: 122.26

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.