MMsINC Database Search


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MMsINC code: MMs02234712

Type: Neutral
Formula: C₁₅H₂₀N₂O₇

SMILES:

O(Cc1ccccc1)C(=O)NC(C(=O)NC(C(OC)=O)CO)CO

InChI:

InChI=1/C15H20N2O7/c1-23-14(21)12(8-19)16-13(20)11(7-18)17-15(22)24-9-10-5-3-2-4-6-10/h2-6,11-12,18-19H,7-9H2,1H3,(H,16,20)(H,17,22)/t11-,12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.1498 kcal/mol

Physical Properties
Molecular Weight: 340.332 g/mol	logS: -1.78349	SlogP: -0.8098	Reactive groups: 0

Topological Properties
Globularity: 0.0403127	Sterimol/B1: 2.44521	Sterimol/B2: 4.45639	Sterimol/B3: 4.45689
Sterimol/B4: 4.59633	Sterimol/L: 20.0431

Surface and Volume Properties
Accessible surface: 629.081	Positive charged surface: 439.882	Negative charged surface: 189.199	Volume: 307
Hydrophobic surface: 414.505	Hydrophilic surface: 214.576

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.