MMsINC Database Search


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MMsINC code: MMs03396279

Type: Ionized
Formula: C₁₀H₈ClO₄-

SMILES:

Clc1cc(OCC(=O)[O-])c(cc1)C(=O)C

InChI:

InChI=1/C10H9ClO4/c1-6(12)8-3-2-7(11)4-9(8)15-5-10(13)14/h2-4H,5H2,1H3,(H,13,14)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.7087 kcal/mol

Physical Properties
Molecular Weight: 227.623 g/mol	logS: -2.73811	SlogP: 0.6713	Reactive groups: 0

Topological Properties
Globularity: 0.0554348	Sterimol/B1: 2.49306	Sterimol/B2: 2.52273	Sterimol/B3: 2.92768
Sterimol/B4: 7.48665	Sterimol/L: 11.5034

Surface and Volume Properties
Accessible surface: 399.506	Positive charged surface: 168.171	Negative charged surface: 231.335	Volume: 191.5
Hydrophobic surface: 270.981	Hydrophilic surface: 128.525

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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

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Parent related molecule:

MMs03396278
PUBCHEM-ZINC05817141