MMsINC Database Search


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MMsINC code: MMs00661991

Type: Neutral
Formula: C₂₁H₁₇NO₆

SMILES:

O(c1ccc(cc1)COC(=O)c1ccccc1OC)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C21H17NO6/c1-26-20-5-3-2-4-19(20)21(23)27-14-15-6-10-17(11-7-15)28-18-12-8-16(9-13-18)22(24)25/h2-13H,14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.469 kcal/mol

Physical Properties
Molecular Weight: 379.368 g/mol	logS: -6.15783	SlogP: 5.0191	Reactive groups: 0

Topological Properties
Globularity: 0.0576433	Sterimol/B1: 2.76906	Sterimol/B2: 3.48667	Sterimol/B3: 5.5319
Sterimol/B4: 5.87155	Sterimol/L: 19.6984

Surface and Volume Properties
Accessible surface: 655.881	Positive charged surface: 367.824	Negative charged surface: 288.056	Volume: 344.25
Hydrophobic surface: 531.681	Hydrophilic surface: 124.2

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.