MMsINC Database Search


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

MMsINC code: MMs02104217

Type: Neutral
Formula: C₁₆H₁₃ClO₃

SMILES:

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

InChI:

InChI=1/C16H13ClO3/c17-13-8-6-11(7-9-13)14(16(19)20)10-15(18)12-4-2-1-3-5-12/h1-9,14H,10H2,(H,19,20)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.0435 kcal/mol

Physical Properties
Molecular Weight: 288.73 g/mol	logS: -4.00577	SlogP: 3.7812	Reactive groups: 0

Topological Properties
Globularity: 0.0813307	Sterimol/B1: 3.26986	Sterimol/B2: 3.39462	Sterimol/B3: 3.66788
Sterimol/B4: 5.96188	Sterimol/L: 15.7868

Surface and Volume Properties
Accessible surface: 510.321	Positive charged surface: 238.894	Negative charged surface: 271.427	Volume: 264.125
Hydrophobic surface: 410.81	Hydrophilic surface: 99.511

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02104218
KEYORGANICS-ZINC01397623