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PUBCHEM-ZINC03068345

MMsINC code: MMs02988956

Type: Ionized
Formula: C₂₁H₂₄NO₄-

SMILES:

O(CCCCC)c1ccccc1C(=O)NC(CC(=O)[O-])c1ccccc1

InChI:

InChI=1/C21H25NO4/c1-2-3-9-14-26-19-13-8-7-12-17(19)21(25)22-18(15-20(23)24)16-10-5-4-6-11-16/h4-8,10-13,18H,2-3,9,14-15H2,1H3,(H,22,25)(H,23,24)/p-1/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.9629 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 354.426 g/mol	logS: -5.04692	SlogP: 2.9622	Reactive groups: 0

Topological Properties
Globularity: 0.102072	Sterimol/B1: 2.56106	Sterimol/B2: 5.4418	Sterimol/B3: 5.63265
Sterimol/B4: 8.32977	Sterimol/L: 16.2197

Surface and Volume Properties
Accessible surface: 639.062	Positive charged surface: 399.619	Negative charged surface: 239.443	Volume: 356.875
Hydrophobic surface: 512.489	Hydrophilic surface: 126.573

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:

MMs02988955
PUBCHEM-ZINC03068345