MMsINC Database Search


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MMsINC code: MMs03447902

Type: Neutral
Formula: C₁₇H₂₀N₂O₅

SMILES:

O(C(=O)C1CCCN(C1)C(=O)\C=C/c1ccc([N+](=O)[O-])cc1)CC

InChI:

InChI=1/C17H20N2O5/c1-2-24-17(21)14-4-3-11-18(12-14)16(20)10-7-13-5-8-15(9-6-13)19(22)23/h5-10,14H,2-4,11-12H2,1H3/b10-7-/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.0385 kcal/mol

Physical Properties
Molecular Weight: 332.356 g/mol	logS: -3.76531	SlogP: 2.4097	Reactive groups: 0

Topological Properties
Globularity: 0.071186	Sterimol/B1: 2.20101	Sterimol/B2: 3.16372	Sterimol/B3: 4.04985
Sterimol/B4: 9.61431	Sterimol/L: 14.5608

Surface and Volume Properties
Accessible surface: 595.29	Positive charged surface: 368.26	Negative charged surface: 227.03	Volume: 310
Hydrophobic surface: 443.82	Hydrophilic surface: 151.47

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.