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CHEMSTAR-ZINC03109430

MMsINC code: MMs01083431

Type: Ionized
Formula: C₂₁H₂₀ClN₂O₄-

SMILES:

Clc1ccc(cc1)C(=O)NCCc1c2cc(OC(C(=O)[O-])(C)C)ccc2[nH]c1

InChI:

InChI=1/C21H21ClN2O4/c1-21(2,20(26)27)28-16-7-8-18-17(11-16)14(12-24-18)9-10-23-19(25)13-3-5-15(22)6-4-13/h3-8,11-12,24H,9-10H2,1-2H3,(H,23,25)(H,26,27)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.6136 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 399.854 g/mol	logS: -5.34566	SlogP: 2.70107	Reactive groups: 0

Topological Properties
Globularity: 0.0423521	Sterimol/B1: 2.51212	Sterimol/B2: 3.93713	Sterimol/B3: 5.14863
Sterimol/B4: 7.69159	Sterimol/L: 19.3391

Surface and Volume Properties
Accessible surface: 677.9	Positive charged surface: 352.597	Negative charged surface: 321.684	Volume: 368.25
Hydrophobic surface: 482.23	Hydrophilic surface: 195.67

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

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:

MMs01083430
CHEMSTAR-ZINC03109430