MMsINC Database Search


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

MMsINC code: MMs00112009

Type: Neutral
Formula: C₁₅H₁₄ClNO

SMILES:

Clc1ccc(cc1)C(NC(=O)c1ccccc1)C

InChI:

InChI=1/C15H14ClNO/c1-11(12-7-9-14(16)10-8-12)17-15(18)13-5-3-2-4-6-13/h2-11H,1H3,(H,17,18)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.4947 kcal/mol

Physical Properties
Molecular Weight: 259.736 g/mol	logS: -4.36041	SlogP: 3.9265	Reactive groups: 0

Topological Properties
Globularity: 0.070833	Sterimol/B1: 2.16384	Sterimol/B2: 2.30596	Sterimol/B3: 4.63836
Sterimol/B4: 6.53563	Sterimol/L: 15.1437

Surface and Volume Properties
Accessible surface: 493.021	Positive charged surface: 233.427	Negative charged surface: 259.593	Volume: 250.75
Hydrophobic surface: 439.394	Hydrophilic surface: 53.627

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.