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FDA-ZINC03830270

MMsINC code: MMs01726047

Type: Tautomer
Formula: C₂₈H₃₁N₃O₆

SMILES:

O(C(=O)C1C(C(C(OC)=O)C(=NC1=C)C)c1cc([N+](=O)[O-])ccc1)C1CCC
N(C1)Cc1ccccc1

InChI:

InChI=1/C28H31N3O6/c1-18-24(27(32)36-3)26(21-11-7-12-22(15-21)31(34)35)25(19(2)29-18)28(33)37-23-13-8-14-30(17-23)16-20-9-5-4-6-10-20/h4-7,9-12,15,23-26H,2,8,13-14,16-17H2,1,3H3/t23-,24+,25+,26-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.188 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 505.571 g/mol	logS: -5.77627	SlogP: 4.5462	Reactive groups: 1

Topological Properties
Globularity: 0.119028	Sterimol/B1: 2.42947	Sterimol/B2: 4.23581	Sterimol/B3: 6.54262
Sterimol/B4: 10.9637	Sterimol/L: 18.9784

Surface and Volume Properties
Accessible surface: 786.089	Positive charged surface: 480.012	Negative charged surface: 306.077	Volume: 476.625
Hydrophobic surface: 612.971	Hydrophilic surface: 173.118

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 4

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 0

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Parent related molecule:

MMs01726046
FDA-ZINC03830270