MMsINC Database Search


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MMsINC code: MMs02827359

Type: Neutral
Formula: C₁₂H₁₅NO₅

SMILES:

O(Cc1ccccc1)C(=O)NCC(OCOC)=O

InChI:

InChI=1/C12H15NO5/c1-16-9-18-11(14)7-13-12(15)17-8-10-5-3-2-4-6-10/h2-6H,7-9H2,1H3,(H,13,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.0842 kcal/mol

Physical Properties
Molecular Weight: 253.254 g/mol	logS: -1.86414	SlogP: 1.3263	Reactive groups: 1

Topological Properties
Globularity: 0.0512809	Sterimol/B1: 2.73426	Sterimol/B2: 3.48008	Sterimol/B3: 3.64937
Sterimol/B4: 4.86201	Sterimol/L: 17.451

Surface and Volume Properties
Accessible surface: 515.859	Positive charged surface: 356.97	Negative charged surface: 158.888	Volume: 237.875
Hydrophobic surface: 375.743	Hydrophilic surface: 140.116

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