MMsINC Database Search


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

MMsINC code: MMs00539006

Type: Neutral
Formula: C₁₉H₂₀ClNO₄

SMILES:

Clc1ccc(cc1)C(NC(=O)COc1ccc(cc1)CC)CC(O)=O

InChI:

InChI=1/C19H20ClNO4/c1-2-13-3-9-16(10-4-13)25-12-18(22)21-17(11-19(23)24)14-5-7-15(20)8-6-14/h3-10,17H,2,11-12H2,1H3,(H,21,22)(H,23,24)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.0426 kcal/mol

Physical Properties
Molecular Weight: 361.825 g/mol	logS: -4.97692	SlogP: 3.70887	Reactive groups: 0

Topological Properties
Globularity: 0.0574925	Sterimol/B1: 3.77229	Sterimol/B2: 3.90122	Sterimol/B3: 5.9662
Sterimol/B4: 6.94184	Sterimol/L: 18.3076

Surface and Volume Properties
Accessible surface: 645.073	Positive charged surface: 357.843	Negative charged surface: 287.23	Volume: 337.75
Hydrophobic surface: 491.806	Hydrophilic surface: 153.267

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	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:

Ions/Tautomers related molecules

MMs00539007
CHEMBLOCK-ZINC03626955