MMsINC Database Search


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MMsINC code: MMs02356899

Type: Neutral
Formula: C₂₂H₁₉NO₄

SMILES:

O(C(C(C)c1ccccc1)c1ccccc1)C(=O)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C22H19NO4/c1-16(17-8-4-2-5-9-17)21(18-10-6-3-7-11-18)27-22(24)19-12-14-20(15-13-19)23(25)26/h2-16,21H,1H3/t16-,21+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.378 kcal/mol

Physical Properties
Molecular Weight: 361.397 g/mol	logS: -6.35588	SlogP: 5.3921	Reactive groups: 0

Topological Properties
Globularity: 0.113115	Sterimol/B1: 2.13385	Sterimol/B2: 3.1212	Sterimol/B3: 4.65636
Sterimol/B4: 8.8435	Sterimol/L: 17.9831

Surface and Volume Properties
Accessible surface: 616.752	Positive charged surface: 305.394	Negative charged surface: 311.358	Volume: 348.125
Hydrophobic surface: 489.745	Hydrophilic surface: 127.007

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.