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NCID-ZINC01588820

MMsINC code: MMs02244254

Type: Ionized
Formula: C₂₂H₂₀NO₃-

SMILES:

O=C(NCC1CC1)C1C2c3c(C(c4c2cccc4)C1C(=O)[O-])cccc3

InChI:

InChI=1/C22H21NO3/c24-21(23-11-12-9-10-12)19-17-13-5-1-3-7-15(13)18(20(19)22(25)26)16-8-4-2-6-14(16)17/h1-8,12,17-20H,9-11H2,(H,23,24)(H,25,26)/p-1/t17-,18+,19-,20+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.4005 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 346.406 g/mol	logS: -3.81373	SlogP: 1.7859	Reactive groups: 0

Topological Properties
Globularity: 0.210638	Sterimol/B1: 2.27939	Sterimol/B2: 3.35691	Sterimol/B3: 6.06573
Sterimol/B4: 9.09545	Sterimol/L: 15.1434

Surface and Volume Properties
Accessible surface: 579.039	Positive charged surface: 349.147	Negative charged surface: 229.892	Volume: 335.5
Hydrophobic surface: 461.96	Hydrophilic surface: 117.079

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:

MMs02244253
NCID-ZINC01588820