MMsINC Database Search


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MMsINC code: MMs02336375

Type: Neutral
Formula: C₁₇H₁₆N₂O₅

SMILES:

O(C(=O)C(NC(=O)c1ccccc1[N+](=O)[O-])Cc1ccccc1)C

InChI:

InChI=1/C17H16N2O5/c1-24-17(21)14(11-12-7-3-2-4-8-12)18-16(20)13-9-5-6-10-15(13)19(22)23/h2-10,14H,11H2,1H3,(H,18,20)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.2438 kcal/mol

Physical Properties
Molecular Weight: 328.324 g/mol	logS: -4.55878	SlogP: 2.10887	Reactive groups: 0

Topological Properties
Globularity: 0.168354	Sterimol/B1: 2.1147	Sterimol/B2: 3.95674	Sterimol/B3: 4.17931
Sterimol/B4: 10.4486	Sterimol/L: 13.8004

Surface and Volume Properties
Accessible surface: 558.092	Positive charged surface: 311.85	Negative charged surface: 246.242	Volume: 300
Hydrophobic surface: 447.966	Hydrophilic surface: 110.126

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.