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PUBCHEM-ZINC02836250

MMsINC code: MMs02934084

Type: Ionized
Formula: C₂₆H₂₅N₂O₅-

SMILES:

O(CC(=O)Nc1ccc(cc1C)C(=O)Nc1ccccc1C(=O)[O-])c1ccc(cc1)C(C)C

InChI:

InChI=1/C26H26N2O5/c1-16(2)18-8-11-20(12-9-18)33-15-24(29)27-22-13-10-19(14-17(22)3)25(30)28-23-7-5-4-6-21(23)26(31)32/h4-14,16H,15H2,1-3H3,(H,27,29)(H,28,30)(H,31,32)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.9038 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 445.495 g/mol	logS: -7.29636	SlogP: 3.75172	Reactive groups: 0

Topological Properties
Globularity: 0.0114901	Sterimol/B1: 2.31908	Sterimol/B2: 3.18996	Sterimol/B3: 3.95923
Sterimol/B4: 8.8453	Sterimol/L: 25.267

Surface and Volume Properties
Accessible surface: 773.501	Positive charged surface: 439.504	Negative charged surface: 333.997	Volume: 431.5
Hydrophobic surface: 583.549	Hydrophilic surface: 189.952

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 2	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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Parent related molecule:

MMs02934083
PUBCHEM-ZINC02836250