MMsINC Database Search


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

MMsINC code: MMs02999394

Type: Neutral
Formula: C₂₁H₁₆ClNO₂

SMILES:

Clc1ccc(cc1)C(C(=O)N)c1ccc(cc1)C(=O)c1ccccc1

InChI:

InChI=1/C21H16ClNO2/c22-18-12-10-15(11-13-18)19(21(23)25)14-6-8-17(9-7-14)20(24)16-4-2-1-3-5-16/h1-13,19H,(H2,23,25)/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.335 kcal/mol

Physical Properties
Molecular Weight: 349.817 g/mol	logS: -6.14803	SlogP: 4.1882	Reactive groups: 0

Topological Properties
Globularity: 0.10192	Sterimol/B1: 3.61524	Sterimol/B2: 4.06829	Sterimol/B3: 4.77735
Sterimol/B4: 5.69715	Sterimol/L: 16.9847

Surface and Volume Properties
Accessible surface: 591.814	Positive charged surface: 285.115	Negative charged surface: 306.7	Volume: 324.625
Hydrophobic surface: 468.262	Hydrophilic surface: 123.552

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: no related molecules available.