MMsINC Database Search


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MMsINC code: MMs01318071

Type: Neutral
Formula: C₂₁H₁₈N₂O₆

SMILES:

O(C)c1cc2c(cc1C(OC(C(=O)Nc1cc([N+](=O)[O-])ccc1)C)=O)cccc2

InChI:

InChI=1/C21H18N2O6/c1-13(20(24)22-16-8-5-9-17(12-16)23(26)27)29-21(25)18-10-14-6-3-4-7-15(14)11-19(18)28-2/h3-13H,1-2H3,(H,22,24)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.238 kcal/mol

Physical Properties
Molecular Weight: 394.383 g/mol	logS: -6.80874	SlogP: 3.9406	Reactive groups: 0

Topological Properties
Globularity: 0.0484369	Sterimol/B1: 2.1518	Sterimol/B2: 4.21008	Sterimol/B3: 6.06553
Sterimol/B4: 7.65347	Sterimol/L: 19.3795

Surface and Volume Properties
Accessible surface: 669.994	Positive charged surface: 361.355	Negative charged surface: 296.202	Volume: 354.375
Hydrophobic surface: 499.346	Hydrophilic surface: 170.648

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.