MMsINC Database Search


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MMsINC code: MMs01263121

Type: Neutral
Formula: C₂₁H₁₇NO₅

SMILES:

O1c2c(cc([N+](=O)[O-])cc2COc2ccc(cc2)-c2ccccc2)COC1

InChI:

InChI=1/C21H17NO5/c23-22(24)19-10-17-12-25-14-27-21(17)18(11-19)13-26-20-8-6-16(7-9-20)15-4-2-1-3-5-15/h1-11H,12-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.564 kcal/mol

Physical Properties
Molecular Weight: 363.369 g/mol	logS: -6.44069	SlogP: 5.2401	Reactive groups: 0

Topological Properties
Globularity: 0.00490407	Sterimol/B1: 2.4562	Sterimol/B2: 2.71944	Sterimol/B3: 4.96922
Sterimol/B4: 6.54356	Sterimol/L: 18.8109

Surface and Volume Properties
Accessible surface: 619.412	Positive charged surface: 319.99	Negative charged surface: 288.351	Volume: 333.25
Hydrophobic surface: 478.298	Hydrophilic surface: 141.114

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.