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MMsINC code: MMs03135081

Type: Ionized
Formula: C₂₂H₁₈NO₅-

SMILES:

O(C(C(C)c1ccccc1)c1ccccc1)c1c(cccc1[N+](=O)[O-])C(=O)[O-]

InChI:

InChI=1/C22H19NO5/c1-15(16-9-4-2-5-10-16)20(17-11-6-3-7-12-17)28-21-18(22(24)25)13-8-14-19(21)23(26)27/h2-15,20H,1H3,(H,24,25)/p-1/t15-,20+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.477 kcal/mol

Physical Properties
Molecular Weight: 376.388 g/mol	logS: -6.25438	SlogP: 3.9776	Reactive groups: 0

Topological Properties
Globularity: 0.257229	Sterimol/B1: 2.77299	Sterimol/B2: 3.29732	Sterimol/B3: 6.58598
Sterimol/B4: 8.13836	Sterimol/L: 14.5658

Surface and Volume Properties
Accessible surface: 581.827	Positive charged surface: 290.966	Negative charged surface: 290.862	Volume: 355.625
Hydrophobic surface: 446.609	Hydrophilic surface: 135.218

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 2	Basic groups: 0
Chiral centers: 2

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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Parent related molecule:

MMs03135080
PUBCHEM-ZINC04565948