MMsINC Database Search


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MMsINC code: MMs02747449

Type: Neutral
Formula: C₂₁H₂₂N₂O₆

SMILES:

Oc1cc(c2c(n(CC(O)c3ccc([N+](=O)[O-])cc3)c(C)c2C(OCC)=O)c1)C

InChI:

InChI=1/C21H22N2O6/c1-4-29-21(26)20-13(3)22(17-10-16(24)9-12(2)19(17)20)11-18(25)14-5-7-15(8-6-14)23(27)28/h5-10,18,24-25H,4,11H2,1-3H3/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.237 kcal/mol

Physical Properties
Molecular Weight: 398.415 g/mol	logS: -5.05868	SlogP: 4.14414	Reactive groups: 0

Topological Properties
Globularity: 0.0468394	Sterimol/B1: 2.18798	Sterimol/B2: 2.21105	Sterimol/B3: 5.08814
Sterimol/B4: 9.62618	Sterimol/L: 18.3796

Surface and Volume Properties
Accessible surface: 652.466	Positive charged surface: 341.983	Negative charged surface: 304.73	Volume: 368.75
Hydrophobic surface: 437.391	Hydrophilic surface: 215.075

Pharmacophoric Properties
Hydrogen bond donors: 2	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.