MMsINC Database Search


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

MMsINC code: MMs02310520

Type: Neutral
Formula: C₁₅H₁₄ClNO₂

SMILES:

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

InChI:

InChI=1/C15H14ClNO2/c16-13-8-6-11(7-9-13)10-15(17,14(18)19)12-4-2-1-3-5-12/h1-9H,10,17H2,(H,18,19)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.4487 kcal/mol

Physical Properties
Molecular Weight: 275.735 g/mol	logS: -3.6093	SlogP: 3.13277	Reactive groups: 0

Topological Properties
Globularity: 0.15795	Sterimol/B1: 2.76516	Sterimol/B2: 3.3781	Sterimol/B3: 3.76238
Sterimol/B4: 5.37815	Sterimol/L: 15.4332

Surface and Volume Properties
Accessible surface: 478.797	Positive charged surface: 232.753	Negative charged surface: 246.044	Volume: 255
Hydrophobic surface: 379.202	Hydrophilic surface: 99.595

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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

MMs02310521
NCID-ZINC01675135