MMsINC Database Search


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MMsINC code: MMs00526095

Type: Neutral
Formula: C₂₀H₂₂N₂O₅

SMILES:

O(Cc1ccc([N+](=O)[O-])cc1)C(=O)C(NC(=O)c1ccccc1)CC(C)C

InChI:

InChI=1/C20H22N2O5/c1-14(2)12-18(21-19(23)16-6-4-3-5-7-16)20(24)27-13-15-8-10-17(11-9-15)22(25)26/h3-11,14,18H,12-13H2,1-2H3,(H,21,23)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.9362 kcal/mol

Physical Properties
Molecular Weight: 370.405 g/mol	logS: -6.05673	SlogP: 3.7491	Reactive groups: 0

Topological Properties
Globularity: 0.0678943	Sterimol/B1: 2.27357	Sterimol/B2: 2.51599	Sterimol/B3: 4.95114
Sterimol/B4: 7.36769	Sterimol/L: 19.9105

Surface and Volume Properties
Accessible surface: 649.042	Positive charged surface: 347.865	Negative charged surface: 301.177	Volume: 349.125
Hydrophobic surface: 464.313	Hydrophilic surface: 184.729

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

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Ions/Tautomers related molecules: no related molecules available.