MMsINC Database Search


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MMsINC code: MMs00645379

Type: Neutral
Formula: C₁₄H₁₈N₂O₅

SMILES:

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

InChI:

InChI=1/C14H18N2O5/c1-9(2)8-12(14(18)21-3)15-13(17)10-4-6-11(7-5-10)16(19)20/h4-7,9,12H,8H2,1-3H3,(H,15,17)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.3445 kcal/mol

Physical Properties
Molecular Weight: 294.307 g/mol	logS: -4.28883	SlogP: 1.9123	Reactive groups: 0

Topological Properties
Globularity: 0.0662485	Sterimol/B1: 2.39501	Sterimol/B2: 2.5249	Sterimol/B3: 4.65628
Sterimol/B4: 6.85391	Sterimol/L: 15.8623

Surface and Volume Properties
Accessible surface: 533.988	Positive charged surface: 307.822	Negative charged surface: 226.166	Volume: 272.75
Hydrophobic surface: 349.365	Hydrophilic surface: 184.623

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.