MMsINC Database Search


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MMsINC code: MMs01538639

Type: Neutral
Formula: C₂₀H₂₂N₂O₇

SMILES:

O(C)c1ccc([N+](=O)[O-])cc1NC(=O)COC(=O)c1ccc(OCC(C)C)cc1

InChI:

InChI=1/C20H22N2O7/c1-13(2)11-28-16-7-4-14(5-8-16)20(24)29-12-19(23)21-17-10-15(22(25)26)6-9-18(17)27-3/h4-10,13H,11-12H2,1-3H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.359 kcal/mol

Physical Properties
Molecular Weight: 402.403 g/mol	logS: -5.38478	SlogP: 3.4337	Reactive groups: 0

Topological Properties
Globularity: 0.0201532	Sterimol/B1: 2.49032	Sterimol/B2: 4.3148	Sterimol/B3: 5.89894
Sterimol/B4: 6.10077	Sterimol/L: 21.0218

Surface and Volume Properties
Accessible surface: 711.479	Positive charged surface: 436.656	Negative charged surface: 274.823	Volume: 365.125
Hydrophobic surface: 495.82	Hydrophilic surface: 215.659

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.