MMsINC Database Search


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MMsINC code: MMs02853611

Type: Ionized
Formula: C₁₄H₁₀ClO₃-

SMILES:

Clc1ccccc1OC(C(=O)[O-])c1ccccc1

InChI:

InChI=1/C14H11ClO3/c15-11-8-4-5-9-12(11)18-13(14(16)17)10-6-2-1-3-7-10/h1-9,13H,(H,16,17)/p-1/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.8822 kcal/mol

Physical Properties
Molecular Weight: 261.684 g/mol	logS: -4.19374	SlogP: 2.3055	Reactive groups: 0

Topological Properties
Globularity: 0.0775337	Sterimol/B1: 2.65506	Sterimol/B2: 4.49597	Sterimol/B3: 4.90526
Sterimol/B4: 5.06963	Sterimol/L: 14.1334

Surface and Volume Properties
Accessible surface: 461.511	Positive charged surface: 195.215	Negative charged surface: 266.296	Volume: 237
Hydrophobic surface: 390.552	Hydrophilic surface: 70.959

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:

MMs02853610
PUBCHEM-ZINC02017922