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CHEMDIV-ZINC00990689

MMsINC code: MMs00861064

Type: Ionized
Formula: C₂₁H₂₂NO₄-

SMILES:

O(c1ccc(cc1)C)c1ccc(NC(=O)C2CCCCC2C(=O)[O-])cc1

InChI:

InChI=1/C21H23NO4/c1-14-6-10-16(11-7-14)26-17-12-8-15(9-13-17)22-20(23)18-4-2-3-5-19(18)21(24)25/h6-13,18-19H,2-5H2,1H3,(H,22,23)(H,24,25)/p-1/t18-,19+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.7402 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 352.41 g/mol	logS: -5.19567	SlogP: 3.28212	Reactive groups: 0

Topological Properties
Globularity: 0.0514684	Sterimol/B1: 2.80964	Sterimol/B2: 3.51623	Sterimol/B3: 3.9244
Sterimol/B4: 7.0396	Sterimol/L: 18.0916

Surface and Volume Properties
Accessible surface: 615.156	Positive charged surface: 380.366	Negative charged surface: 234.79	Volume: 342.875
Hydrophobic surface: 531.439	Hydrophilic surface: 83.717

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

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:

MMs00861063
CHEMDIV-ZINC00990689