MMsINC Database Search


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MMsINC code: MMs01631666

Type: Neutral
Formula: C₁₇H₁₈N₂O₅

SMILES:

O(C)c1ccc(cc1[N+](=O)[O-])C(=O)NCCc1ccc(OC)cc1

InChI:

InChI=1/C17H18N2O5/c1-23-14-6-3-12(4-7-14)9-10-18-17(20)13-5-8-16(24-2)15(11-13)19(21)22/h3-8,11H,9-10H2,1-2H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.9746 kcal/mol

Physical Properties
Molecular Weight: 330.34 g/mol	logS: -4.25137	SlogP: 2.58447	Reactive groups: 0

Topological Properties
Globularity: 0.0322568	Sterimol/B1: 2.61174	Sterimol/B2: 4.15422	Sterimol/B3: 4.75898
Sterimol/B4: 4.92578	Sterimol/L: 20.237

Surface and Volume Properties
Accessible surface: 596.771	Positive charged surface: 374.457	Negative charged surface: 222.314	Volume: 304.875
Hydrophobic surface: 458.601	Hydrophilic surface: 138.17

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.