MMsINC Database Search


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MMsINC code: MMs01668213

Type: Neutral
Formula: C₂₃H₂₂N₂O₅

SMILES:

O(C(C(=O)Nc1cc(ccc1)C)C)c1ccc([N+](=O)[O-])cc1-c1ccc(OC)cc1

InChI:

InChI=1/C23H22N2O5/c1-15-5-4-6-18(13-15)24-23(26)16(2)30-22-12-9-19(25(27)28)14-21(22)17-7-10-20(29-3)11-8-17/h4-14,16H,1-3H3,(H,24,26)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=142.888 kcal/mol

Physical Properties
Molecular Weight: 406.438 g/mol	logS: -7.49981	SlogP: 4.98482	Reactive groups: 0

Topological Properties
Globularity: 0.0554163	Sterimol/B1: 3.5217	Sterimol/B2: 3.92903	Sterimol/B3: 6.09315
Sterimol/B4: 8.44645	Sterimol/L: 18.0899

Surface and Volume Properties
Accessible surface: 691.514	Positive charged surface: 395.41	Negative charged surface: 292.12	Volume: 384.125
Hydrophobic surface: 549.818	Hydrophilic surface: 141.696

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.