MMsINC Database Search


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MMsINC code: MMs01870359

Type: Neutral
Formula: C₁₄H₁₈N₂O₅

SMILES:

O(C(=O)CNC(=O)C(NC(=O)c1ccccc1)CO)CC

InChI:

InChI=1/C14H18N2O5/c1-2-21-12(18)8-15-14(20)11(9-17)16-13(19)10-6-4-3-5-7-10/h3-7,11,17H,2,8-9H2,1H3,(H,15,20)(H,16,19)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.7439 kcal/mol

Physical Properties
Molecular Weight: 294.307 g/mol	logS: -2.23642	SlogP: -0.5434	Reactive groups: 1

Topological Properties
Globularity: 0.0358861	Sterimol/B1: 2.87251	Sterimol/B2: 3.214	Sterimol/B3: 4.35296
Sterimol/B4: 5.07746	Sterimol/L: 19.3607

Surface and Volume Properties
Accessible surface: 566.636	Positive charged surface: 368.887	Negative charged surface: 197.748	Volume: 274.25
Hydrophobic surface: 375.692	Hydrophilic surface: 190.944

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.