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PUBCHEM-ZINC05512692

MMsINC code: MMs03292813

Type: Ionized
Formula: C₂₄H₃₇N₂O₄-

SMILES:

O=C(NC(CCC(=O)[O-])C(=O)N(CCCCC)CCCCC)c1cc(C)c(cc1)C

InChI:

InChI=1/C24H38N2O4/c1-5-7-9-15-26(16-10-8-6-2)24(30)21(13-14-22(27)28)25-23(29)20-12-11-18(3)19(4)17-20/h11-12,17,21H,5-10,13-16H2,1-4H3,(H,25,29)(H,27,28)/p-1/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.5986 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 417.57 g/mol	logS: -6.00425	SlogP: 3.14094	Reactive groups: 0

Topological Properties
Globularity: 0.0456196	Sterimol/B1: 2.30706	Sterimol/B2: 3.02957	Sterimol/B3: 3.86388
Sterimol/B4: 13.3989	Sterimol/L: 18.1002

Surface and Volume Properties
Accessible surface: 781.946	Positive charged surface: 525.688	Negative charged surface: 256.258	Volume: 441.375
Hydrophobic surface: 610.405	Hydrophilic surface: 171.541

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs03292812
PUBCHEM-ZINC05512692