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ENAMINE-ZINC02250992

MMsINC code: MMs01248929

Type: Ionized
Formula: C₂₇H₂₃N₂O₆-

SMILES:

O(CC(=O)Nc1ccccc1C(=O)[O-])c1cc2c(n(c(C)c2C(OCC)=O)-c2ccccc2
)cc1

InChI:

InChI=1/C27H24N2O6/c1-3-34-27(33)25-17(2)29(18-9-5-4-6-10-18)23-14-13-19(15-21(23)25)35-16-24(30)28-22-12-8-7-11-20(22)26(31)32/h4-15H,3,16H2,1-2H3,(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)=99.0114 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 471.489 g/mol	logS: -6.69164	SlogP: 3.49662	Reactive groups: 0

Topological Properties
Globularity: 0.011884	Sterimol/B1: 2.53889	Sterimol/B2: 2.77283	Sterimol/B3: 2.88535
Sterimol/B4: 11.865	Sterimol/L: 20.4983

Surface and Volume Properties
Accessible surface: 777.538	Positive charged surface: 422.884	Negative charged surface: 348.143	Volume: 441.375
Hydrophobic surface: 595.505	Hydrophilic surface: 182.033

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs01248928
ENAMINE-ZINC02250992