MMsINC Database Search


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MMsINC code: MMs02984634

Type: Neutral
Formula: C₁₅H₂₀N₂O₅

SMILES:

O(C(C(NC(=O)C)C(OCC)=O)c1cc(N)ccc1)C(=O)C

InChI:

InChI=1/C15H20N2O5/c1-4-21-15(20)13(17-9(2)18)14(22-10(3)19)11-6-5-7-12(16)8-11/h5-8,13-14H,4,16H2,1-3H3,(H,17,18)/t13-,14+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.3577 kcal/mol

Physical Properties
Molecular Weight: 308.334 g/mol	logS: -2.41016	SlogP: 1.0363	Reactive groups: 0

Topological Properties
Globularity: 0.320479	Sterimol/B1: 2.54148	Sterimol/B2: 3.21098	Sterimol/B3: 7.53247
Sterimol/B4: 7.69395	Sterimol/L: 14.2985

Surface and Volume Properties
Accessible surface: 563.736	Positive charged surface: 368.581	Negative charged surface: 195.155	Volume: 292.75
Hydrophobic surface: 401.722	Hydrophilic surface: 162.014

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.