MMsINC Database Search


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

MMsINC code: MMs03004888

Type: Neutral
Formula: C₂₁H₁₆ClNO₂

SMILES:

Clc1ccccc1CN1C(O)(c2c(cccc2)C1=O)c1ccccc1

InChI:

InChI=1/C21H16ClNO2/c22-19-13-7-4-8-15(19)14-23-20(24)17-11-5-6-12-18(17)21(23,25)16-9-2-1-3-10-16/h1-13,25H,14H2/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.1563 kcal/mol

Physical Properties
Molecular Weight: 349.817 g/mol	logS: -5.67093	SlogP: 4.7673	Reactive groups: 0

Topological Properties
Globularity: 0.198255	Sterimol/B1: 2.38797	Sterimol/B2: 3.87864	Sterimol/B3: 4.0277
Sterimol/B4: 9.54699	Sterimol/L: 13.0011

Surface and Volume Properties
Accessible surface: 557.596	Positive charged surface: 266.576	Negative charged surface: 291.021	Volume: 325.25
Hydrophobic surface: 506.134	Hydrophilic surface: 51.462

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.