MMsINC Database Search


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MMsINC code: MMs02067055

Type: Neutral
Formula: C₁₄H₂₀N₂O₅

SMILES:

O(CCNC(CC(=O)Nc1ccccc1)C(O)=O)CCO

InChI:

InChI=1/C14H20N2O5/c17-7-9-21-8-6-15-12(14(19)20)10-13(18)16-11-4-2-1-3-5-11/h1-5,12,15,17H,6-10H2,(H,16,18)(H,19,20)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.6273 kcal/mol

Physical Properties
Molecular Weight: 296.323 g/mol	logS: -1.17177	SlogP: 0.0669	Reactive groups: 0

Topological Properties
Globularity: 0.110274	Sterimol/B1: 3.3788	Sterimol/B2: 3.98268	Sterimol/B3: 5.94686
Sterimol/B4: 6.87567	Sterimol/L: 12.9391

Surface and Volume Properties
Accessible surface: 569.304	Positive charged surface: 413.681	Negative charged surface: 155.623	Volume: 279.5
Hydrophobic surface: 392.834	Hydrophilic surface: 176.47

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 6	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.