MMsINC Database Search


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

NCID-ZINC01747357

MMsINC code: MMs02361146

Type: Ionized
Formula: C₂₀H₂₁ClNO₄-

SMILES:

Clc1cc(C)c(OCCCC(=O)NC(Cc2ccccc2)C(=O)[O-])cc1

InChI:

InChI=1/C20H22ClNO4/c1-14-12-16(21)9-10-18(14)26-11-5-8-19(23)22-17(20(24)25)13-15-6-3-2-4-7-15/h2-4,6-7,9-10,12,17H,5,8,11,13H2,1H3,(H,22,23)(H,24,25)/p-1/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.1743 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 374.844 g/mol	logS: -4.67194	SlogP: 2.28479	Reactive groups: 0

Topological Properties
Globularity: 0.0626482	Sterimol/B1: 2.45635	Sterimol/B2: 3.86381	Sterimol/B3: 5.21749
Sterimol/B4: 7.50765	Sterimol/L: 18.6893

Surface and Volume Properties
Accessible surface: 659.689	Positive charged surface: 361.599	Negative charged surface: 298.089	Volume: 356.5
Hydrophobic surface: 544.632	Hydrophilic surface: 115.057

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs02361145
NCID-ZINC01747357