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MMsINC code: MMs01716785

Type: Neutral
Formula: C₂₁H₂₁NO₈

SMILES:

O1CCCC1COc1ccc(cc1)C(OCc1cc([N+](=O)[O-])cc2c1OCOC2)=O

InChI:

InChI=1/C21H21NO8/c23-21(14-3-5-18(6-4-14)28-12-19-2-1-7-27-19)29-11-16-9-17(22(24)25)8-15-10-26-13-30-20(15)16/h3-6,8-9,19H,1-2,7,10-13H2/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.545 kcal/mol

Physical Properties
Molecular Weight: 415.398 g/mol	logS: -5.09106	SlogP: 3.9089	Reactive groups: 0

Topological Properties
Globularity: 0.0143692	Sterimol/B1: 2.49092	Sterimol/B2: 2.84728	Sterimol/B3: 3.76428
Sterimol/B4: 9.46517	Sterimol/L: 20.4733

Surface and Volume Properties
Accessible surface: 690.243	Positive charged surface: 434.282	Negative charged surface: 255.961	Volume: 368.5
Hydrophobic surface: 496.527	Hydrophilic surface: 193.716

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.