MMsINC Database Search


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MMsINC code: MMs02687697

Type: Neutral
Formula: C₁₅H₁₁ClO₄

SMILES:

Clc1cc(C=O)c(OCc2ccc(cc2)C(O)=O)cc1

InChI:

InChI=1/C15H11ClO4/c16-13-5-6-14(12(7-13)8-17)20-9-10-1-3-11(4-2-10)15(18)19/h1-8H,9H2,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.3703 kcal/mol

Physical Properties
Molecular Weight: 290.702 g/mol	logS: -3.91296	SlogP: 3.6961	Reactive groups: 1

Topological Properties
Globularity: 0.0662806	Sterimol/B1: 2.48316	Sterimol/B2: 3.34095	Sterimol/B3: 4.83194
Sterimol/B4: 5.74767	Sterimol/L: 17.1654

Surface and Volume Properties
Accessible surface: 507.193	Positive charged surface: 248.308	Negative charged surface: 258.884	Volume: 253.625
Hydrophobic surface: 347.764	Hydrophilic surface: 159.429

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	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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Ions/Tautomers related molecules

MMs02687698
PUBCHEM-ZINC00467595