MMsINC Database Search


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MMsINC code: MMs02774478

Type: Neutral
Formula: C₂₁H₁₃NO₆

SMILES:

O1c2cc(OCC(=O)c3cc([N+](=O)[O-])ccc3)ccc2-c2c(cccc2)C1=O

InChI:

InChI=1/C21H13NO6/c23-19(13-4-3-5-14(10-13)22(25)26)12-27-15-8-9-17-16-6-1-2-7-18(16)21(24)28-20(17)11-15/h1-11H,12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.312 kcal/mol

Physical Properties
Molecular Weight: 375.336 g/mol	logS: -7.63142	SlogP: 4.0561	Reactive groups: 0

Topological Properties
Globularity: 0.0031309	Sterimol/B1: 2.23041	Sterimol/B2: 2.54789	Sterimol/B3: 2.75521
Sterimol/B4: 6.61808	Sterimol/L: 20.6818

Surface and Volume Properties
Accessible surface: 610.558	Positive charged surface: 264.992	Negative charged surface: 334.874	Volume: 327.125
Hydrophobic surface: 423.955	Hydrophilic surface: 186.603

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.