MMsINC Database Search


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MMsINC code: MMs01707697

Type: Neutral
Formula: C₂₅H₂₁NO₄

SMILES:

O1c2c(cccc2)C(=O)/C(=C/c2cc([N+](=O)[O-])c(cc2)C(C)C)/C1c1cc
ccc1

InChI:

InChI=1/C25H21NO4/c1-16(2)19-13-12-17(15-22(19)26(28)29)14-21-24(27)20-10-6-7-11-23(20)30-25(21)18-8-4-3-5-9-18/h3-16,25H,1-2H3/b21-14-/t25-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=179.42 kcal/mol

Physical Properties
Molecular Weight: 399.446 g/mol	logS: -7.92136	SlogP: 6.2137	Reactive groups: 1

Topological Properties
Globularity: 0.122084	Sterimol/B1: 4.28776	Sterimol/B2: 4.57701	Sterimol/B3: 5.22059
Sterimol/B4: 6.60952	Sterimol/L: 16.3022

Surface and Volume Properties
Accessible surface: 637.498	Positive charged surface: 322.835	Negative charged surface: 314.663	Volume: 378.125
Hydrophobic surface: 484.152	Hydrophilic surface: 153.346

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.