MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

CHEMDIV-ZINC00956381

MMsINC code: MMs00860336

Type: Ionized
Formula: C₂₁H₂₀ClN₂O₄-

SMILES:

Clc1c(cc(OCC(=O)NC(Cc2c3c([nH]c2)cccc3)C(=O)[O-])cc1C)C

InChI:

InChI=1/C21H21ClN2O4/c1-12-7-15(8-13(2)20(12)22)28-11-19(25)24-18(21(26)27)9-14-10-23-17-6-4-3-5-16(14)17/h3-8,10,18,23H,9,11H2,1-2H3,(H,24,25)(H,26,27)/p-1/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.3833 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 399.854 g/mol	logS: -5.03862	SlogP: 2.29431	Reactive groups: 0

Topological Properties
Globularity: 0.160255	Sterimol/B1: 2.27001	Sterimol/B2: 4.32966	Sterimol/B3: 6.6795
Sterimol/B4: 7.36388	Sterimol/L: 15.9169

Surface and Volume Properties
Accessible surface: 651.138	Positive charged surface: 354.235	Negative charged surface: 294.19	Volume: 367.375
Hydrophobic surface: 488.7	Hydrophilic surface: 162.438

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

search links for this molecule:

Parent related molecule:

MMs00860335
CHEMDIV-ZINC00956381