MMsINC Database Search


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

MMsINC code: MMs02104164

Type: Ionized
Formula: C₁₆H₁₂ClO₃-

SMILES:

Clc1cc(ccc1)C(CC(=O)c1ccccc1)C(=O)[O-]

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.7752 kcal/mol

Physical Properties
Molecular Weight: 287.722 g/mol	logS: -4.26622	SlogP: 2.4465	Reactive groups: 0

Topological Properties
Globularity: 0.0745258	Sterimol/B1: 3.1215	Sterimol/B2: 3.91533	Sterimol/B3: 4.10513
Sterimol/B4: 5.10919	Sterimol/L: 14.8199

Surface and Volume Properties
Accessible surface: 505.638	Positive charged surface: 215.188	Negative charged surface: 290.45	Volume: 264.25
Hydrophobic surface: 407.893	Hydrophilic surface: 97.745

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	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:

Parent related molecule:

MMs02104163
KEYORGANICS-ZINC01397567