MMsINC Database Search


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MMsINC code: MMs00049433

Type: Neutral
Formula: C₁₄H₁₈N₂O₅

SMILES:

O(C(=O)C(NC(=O)C(N)CC(O)=O)Cc1ccccc1)C

InChI:

InChI=1/C14H18N2O5/c1-21-14(20)11(7-9-5-3-2-4-6-9)16-13(19)10(15)8-12(17)18/h2-6,10-11H,7-8,15H2,1H3,(H,16,19)(H,17,18)/t10-,11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.0275 kcal/mol

Physical Properties
Molecular Weight: 294.307 g/mol	logS: -1.56977	SlogP: -0.31113	Reactive groups: 0

Topological Properties
Globularity: 0.129235	Sterimol/B1: 2.16315	Sterimol/B2: 3.32027	Sterimol/B3: 3.88828
Sterimol/B4: 10.6268	Sterimol/L: 13.8165

Surface and Volume Properties
Accessible surface: 535.673	Positive charged surface: 349.101	Negative charged surface: 186.572	Volume: 272.5
Hydrophobic surface: 338.083	Hydrophilic surface: 197.59

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.