MMsINC Database Search


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

CHEMDIV-ZINC04920412

MMsINC code: MMs00967530

Type: Ionized
Formula: C₂₀H₁₆ClN₂O₅-

SMILES:

Clc1cc2c([nH]c(C(=O)[O-])c2CC(=O)NCC2Oc3c(OC2)cccc3)cc1

InChI:

InChI=1/C20H17ClN2O5/c21-11-5-6-15-13(7-11)14(19(23-15)20(25)26)8-18(24)22-9-12-10-27-16-3-1-2-4-17(16)28-12/h1-7,12,23H,8-10H2,(H,22,24)(H,25,26)/p-1/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.8431 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 399.81 g/mol	logS: -5.04338	SlogP: 1.68347	Reactive groups: 0

Topological Properties
Globularity: 0.0643583	Sterimol/B1: 2.50448	Sterimol/B2: 5.06181	Sterimol/B3: 5.39457
Sterimol/B4: 5.70881	Sterimol/L: 18.7431

Surface and Volume Properties
Accessible surface: 634.345	Positive charged surface: 328.894	Negative charged surface: 300.413	Volume: 343.75
Hydrophobic surface: 494.227	Hydrophilic surface: 140.118

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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:

MMs00967529
CHEMDIV-ZINC04920412