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MMsINC code: MMs01284458

Type: Neutral
Formula: C₂₀H₂₁NO₈

SMILES:

O1c2c(cc([N+](=O)[O-])cc2COC(=O)c2cc(OC)c(OCCC)cc2)COC1

InChI:

InChI=1/C20H21NO8/c1-3-6-27-17-5-4-13(9-18(17)25-2)20(22)28-11-15-8-16(21(23)24)7-14-10-26-12-29-19(14)15/h4-5,7-9H,3,6,10-12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.365 kcal/mol

Physical Properties
Molecular Weight: 403.387 g/mol	logS: -4.9754	SlogP: 4.1485	Reactive groups: 0

Topological Properties
Globularity: 0.00932574	Sterimol/B1: 2.51986	Sterimol/B2: 2.71447	Sterimol/B3: 3.5531
Sterimol/B4: 9.28659	Sterimol/L: 19.1206

Surface and Volume Properties
Accessible surface: 688.3	Positive charged surface: 449.474	Negative charged surface: 238.826	Volume: 362.5
Hydrophobic surface: 474.714	Hydrophilic surface: 213.586

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