MMsINC Database Search


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MMsINC code: MMs02147267

Type: Neutral
Formula: C₁₄H₂₀N₂O₅

SMILES:

O(C(=O)Cc1c[nH]c(\C=N\O)c1CCC(OCC)=O)CC

InChI:

InChI=1/C14H20N2O5/c1-3-20-13(17)6-5-11-10(7-14(18)21-4-2)8-15-12(11)9-16-19/h8-9,15,19H,3-7H2,1-2H3/b16-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.9105 kcal/mol

Physical Properties
Molecular Weight: 296.323 g/mol	logS: -1.22509	SlogP: 1.42404	Reactive groups: 1

Topological Properties
Globularity: 0.103938	Sterimol/B1: 2.40847	Sterimol/B2: 2.98144	Sterimol/B3: 4.49173
Sterimol/B4: 9.22358	Sterimol/L: 14.881

Surface and Volume Properties
Accessible surface: 583.526	Positive charged surface: 415.917	Negative charged surface: 167.609	Volume: 282
Hydrophobic surface: 333.104	Hydrophilic surface: 250.422

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

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.