MMsINC Database Search


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

MMsINC code: MMs01233113

Type: Neutral
Formula: C₁₇H₁₄ClNO₄

SMILES:

Clc1ccc(cc1)C(=O)COC(=O)c1cc(NC(=O)C)ccc1

InChI:

InChI=1/C17H14ClNO4/c1-11(20)19-15-4-2-3-13(9-15)17(22)23-10-16(21)12-5-7-14(18)8-6-12/h2-9H,10H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.2364 kcal/mol

Physical Properties
Molecular Weight: 331.755 g/mol	logS: -4.8096	SlogP: 3.3381	Reactive groups: 0

Topological Properties
Globularity: 0.00592358	Sterimol/B1: 2.44481	Sterimol/B2: 2.58108	Sterimol/B3: 2.60758
Sterimol/B4: 7.34159	Sterimol/L: 19.7569

Surface and Volume Properties
Accessible surface: 585.238	Positive charged surface: 290.767	Negative charged surface: 294.471	Volume: 297.25
Hydrophobic surface: 457.32	Hydrophilic surface: 127.918

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.