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MMsINC code: MMs01608687

Type: Neutral
Formula: C₂₀H₂₀N₂O₈

SMILES:

O1CCOc2cc([N+](=O)[O-])c(cc12)C(OCC(=O)N(Cc1ccccc1OC)C)=O

InChI:

InChI=1/C20H20N2O8/c1-21(11-13-5-3-4-6-16(13)27-2)19(23)12-30-20(24)14-9-17-18(29-8-7-28-17)10-15(14)22(25)26/h3-6,9-10H,7-8,11-12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.546 kcal/mol

Physical Properties
Molecular Weight: 416.386 g/mol	logS: -4.6913	SlogP: 2.4564	Reactive groups: 0

Topological Properties
Globularity: 0.0955144	Sterimol/B1: 2.14246	Sterimol/B2: 3.12997	Sterimol/B3: 6.41624
Sterimol/B4: 8.01442	Sterimol/L: 18.6875

Surface and Volume Properties
Accessible surface: 670.409	Positive charged surface: 455.821	Negative charged surface: 214.589	Volume: 365.75
Hydrophobic surface: 525.727	Hydrophilic surface: 144.682

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.