MMsINC Database Search


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MMsINC code: MMs02257579

Type: Ionized
Formula: C₁₀H₁₀ClO₃-

SMILES:

Clc1cc(C)c(cc1OCC(=O)[O-])C

InChI:

InChI=1/C10H11ClO3/c1-6-3-8(11)9(4-7(6)2)14-5-10(12)13/h3-4H,5H2,1-2H3,(H,12,13)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.7175 kcal/mol

Physical Properties
Molecular Weight: 213.64 g/mol	logS: -3.37368	SlogP: 1.08554	Reactive groups: 0

Topological Properties
Globularity: 0.0396413	Sterimol/B1: 2.3037	Sterimol/B2: 2.95345	Sterimol/B3: 2.9541
Sterimol/B4: 7.41107	Sterimol/L: 12.2731

Surface and Volume Properties
Accessible surface: 408.184	Positive charged surface: 187.134	Negative charged surface: 221.051	Volume: 192
Hydrophobic surface: 308.447	Hydrophilic surface: 99.737

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs02257578
NCID-ZINC01605364