MMsINC Database Search


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MMsINC code: MMs01490430

Type: Neutral
Formula: C₁₄H₁₈N₂O₅

SMILES:

O(C(=O)c1ccc([N+](=O)[O-])cc1)CC(=O)NC(C(C)C)C

InChI:

InChI=1/C14H18N2O5/c1-9(2)10(3)15-13(17)8-21-14(18)11-4-6-12(7-5-11)16(19)20/h4-7,9-10H,8H2,1-3H3,(H,15,17)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.3833 kcal/mol

Physical Properties
Molecular Weight: 294.307 g/mol	logS: -3.78737	SlogP: 1.9123	Reactive groups: 0

Topological Properties
Globularity: 0.0254643	Sterimol/B1: 2.99012	Sterimol/B2: 3.19257	Sterimol/B3: 3.38808
Sterimol/B4: 5.34506	Sterimol/L: 18.5834

Surface and Volume Properties
Accessible surface: 550.886	Positive charged surface: 300.391	Negative charged surface: 250.495	Volume: 272.125
Hydrophobic surface: 330.883	Hydrophilic surface: 220.003

Pharmacophoric Properties
Hydrogen bond donors: 1	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.