MMsINC Database Search


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MMsINC code: MMs00669590

Type: Neutral
Formula: C₂₁H₂₁NO₅

SMILES:

O1C(C(C)(C)C(=O)C(Cc2ccc([N+](=O)[O-])cc2)(C)C1=O)c1ccccc1

InChI:

InChI=1/C21H21NO5/c1-20(2)17(15-7-5-4-6-8-15)27-19(24)21(3,18(20)23)13-14-9-11-16(12-10-14)22(25)26/h4-12,17H,13H2,1-3H3/t17-,21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.48 kcal/mol

Physical Properties
Molecular Weight: 367.401 g/mol	logS: -5.11011	SlogP: 4.13247	Reactive groups: 0

Topological Properties
Globularity: 0.142536	Sterimol/B1: 3.02847	Sterimol/B2: 3.51664	Sterimol/B3: 4.72851
Sterimol/B4: 6.92384	Sterimol/L: 16.3883

Surface and Volume Properties
Accessible surface: 554.043	Positive charged surface: 266.932	Negative charged surface: 287.111	Volume: 338.25
Hydrophobic surface: 376.561	Hydrophilic surface: 177.482

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.