MMsINC Database Search


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MMsINC code: MMs01727954

Type: Neutral
Formula: C₁₁H₁₃NO₄

SMILES:

O(Cc1ccccc1)C(=O)NCC(OC)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.9608 kcal/mol

Physical Properties
Molecular Weight: 223.228 g/mol	logS: -2.016	SlogP: 1.3522	Reactive groups: 1

Topological Properties
Globularity: 0.0572732	Sterimol/B1: 2.27296	Sterimol/B2: 3.61667	Sterimol/B3: 3.62307
Sterimol/B4: 4.84818	Sterimol/L: 16.5889

Surface and Volume Properties
Accessible surface: 471.613	Positive charged surface: 316.701	Negative charged surface: 154.912	Volume: 211.5
Hydrophobic surface: 349.182	Hydrophilic surface: 122.431

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.