MMsINC Database Search


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

MMsINC code: MMs02363423

Type: Neutral
Formula: C₁₅H₁₃ClN₂O₃

SMILES:

Clc1cccc(C)c1NC(=O)Nc1cc(ccc1)C(O)=O

InChI:

InChI=1/C15H13ClN2O3/c1-9-4-2-7-12(16)13(9)18-15(21)17-11-6-3-5-10(8-11)14(19)20/h2-8H,1H3,(H,19,20)(H2,17,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.881 kcal/mol

Physical Properties
Molecular Weight: 304.733 g/mol	logS: -4.11621	SlogP: 3.99062	Reactive groups: 0

Topological Properties
Globularity: 0.0270563	Sterimol/B1: 2.33697	Sterimol/B2: 2.7252	Sterimol/B3: 3.7433
Sterimol/B4: 6.73144	Sterimol/L: 14.507

Surface and Volume Properties
Accessible surface: 514.506	Positive charged surface: 276.806	Negative charged surface: 237.7	Volume: 266.875
Hydrophobic surface: 371.764	Hydrophilic surface: 142.742

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs02363424
NCID-ZINC01753637