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PUBCHEM-ZINC00448823

MMsINC code: MMs02685625

Type: Ionized
Formula: C₂₀H₂₀NO₃-

SMILES:

O=C(Nc1ccc(cc1)-c1ccccc1)C1CCCCC1C(=O)[O-]

InChI:

InChI=1/C20H21NO3/c22-19(17-8-4-5-9-18(17)20(23)24)21-16-12-10-15(11-13-16)14-6-2-1-3-7-14/h1-3,6-7,10-13,17-18H,4-5,8-9H2,(H,21,22)(H,23,24)/p-1/t17-,18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.186 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 322.384 g/mol	logS: -5.36542	SlogP: 2.8484	Reactive groups: 0

Topological Properties
Globularity: 0.0241334	Sterimol/B1: 2.8136	Sterimol/B2: 3.0514	Sterimol/B3: 3.91608
Sterimol/B4: 5.10962	Sterimol/L: 18.88

Surface and Volume Properties
Accessible surface: 575.68	Positive charged surface: 341.204	Negative charged surface: 229.786	Volume: 317
Hydrophobic surface: 488.265	Hydrophilic surface: 87.415

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:

MMs02685624
PUBCHEM-ZINC00448823