MMsINC Database Search


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MMsINC code: MMs00777098

Type: Neutral
Formula: C₂₁H₁₈N₂O₅

SMILES:

O(C)c1cc([N+](=O)[O-])ccc1NC(=O)c1cc(OCc2ccccc2)ccc1

InChI:

InChI=1/C21H18N2O5/c1-27-20-13-17(23(25)26)10-11-19(20)22-21(24)16-8-5-9-18(12-16)28-14-15-6-3-2-4-7-15/h2-13H,14H2,1H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.022 kcal/mol

Physical Properties
Molecular Weight: 378.384 g/mol	logS: -6.01376	SlogP: 4.7011	Reactive groups: 0

Topological Properties
Globularity: 0.0269469	Sterimol/B1: 2.90056	Sterimol/B2: 3.31901	Sterimol/B3: 4.1803
Sterimol/B4: 7.8071	Sterimol/L: 20.7011

Surface and Volume Properties
Accessible surface: 654.746	Positive charged surface: 358.05	Negative charged surface: 296.696	Volume: 349.125
Hydrophobic surface: 523.638	Hydrophilic surface: 131.108

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

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Ions/Tautomers related molecules: no related molecules available.