MMsINC Database Search


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

MMsINC code: MMs00867073

Type: Ionized
Formula: C₁₄H₁₀ClO₂-

SMILES:

Clc1ccc(cc1)Cc1ccccc1C(=O)[O-]

InChI:

InChI=1/C14H11ClO2/c15-12-7-5-10(6-8-12)9-11-3-1-2-4-13(11)14(16)17/h1-8H,9H2,(H,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.6764 kcal/mol

Physical Properties
Molecular Weight: 245.685 g/mol	logS: -4.4654	SlogP: 2.29427	Reactive groups: 0

Topological Properties
Globularity: 0.14338	Sterimol/B1: 2.54531	Sterimol/B2: 3.39309	Sterimol/B3: 4.30518
Sterimol/B4: 6.82342	Sterimol/L: 13.5164

Surface and Volume Properties
Accessible surface: 447.46	Positive charged surface: 188.658	Negative charged surface: 258.802	Volume: 226.625
Hydrophobic surface: 368.22	Hydrophilic surface: 79.24

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 2	Basic groups: 0
Chiral centers: 0

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:

MMs00867072
CHEMDIV-ZINC01510892