MMsINC Database Search


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MMsINC code: MMs00679147

Type: Neutral
Formula: C₂₄H₂₁NO₅

SMILES:

O(c1ccc(cc1[N+](=O)[O-])C(=O)c1cc(C)c(cc1)C)c1ccc(cc1)C(=O)C
C

InChI:

InChI=1/C24H21NO5/c1-4-22(26)17-7-10-20(11-8-17)30-23-12-9-19(14-21(23)25(28)29)24(27)18-6-5-15(2)16(3)13-18/h5-14H,4H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=147.69 kcal/mol

Physical Properties
Molecular Weight: 403.434 g/mol	logS: -7.49251	SlogP: 5.82764	Reactive groups: 0

Topological Properties
Globularity: 0.0516466	Sterimol/B1: 2.67085	Sterimol/B2: 2.68632	Sterimol/B3: 4.29743
Sterimol/B4: 10.7307	Sterimol/L: 17.4989

Surface and Volume Properties
Accessible surface: 685.343	Positive charged surface: 363.082	Negative charged surface: 322.26	Volume: 378.125
Hydrophobic surface: 518.889	Hydrophilic surface: 166.454

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

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Ions/Tautomers related molecules: no related molecules available.