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CHEMDIV-ZINC04920642

MMsINC code: MMs00967617

Type: Ionized
Formula: C₂₁H₂₀ClN₂O₃-

SMILES:

Clc1cc2c([nH]c(C(=O)[O-])c2CC(=O)NC(CCc2ccccc2)C)cc1

InChI:

InChI=1/C21H21ClN2O3/c1-13(7-8-14-5-3-2-4-6-14)23-19(25)12-17-16-11-15(22)9-10-18(16)24-20(17)21(26)27/h2-6,9-11,13,24H,7-8,12H2,1H3,(H,23,25)(H,26,27)/p-1/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.2593 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 383.855 g/mol	logS: -5.35779	SlogP: 2.86474	Reactive groups: 0

Topological Properties
Globularity: 0.0736807	Sterimol/B1: 2.27213	Sterimol/B2: 2.82436	Sterimol/B3: 5.74016
Sterimol/B4: 8.66577	Sterimol/L: 18.6483

Surface and Volume Properties
Accessible surface: 638.376	Positive charged surface: 328.225	Negative charged surface: 305.778	Volume: 358
Hydrophobic surface: 509.715	Hydrophilic surface: 128.661

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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:

MMs00967616
CHEMDIV-ZINC04920642