MMsINC Database Search


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MMsINC code: MMs03128908

Type: Neutral
Formula: C₁₆H₁₁ClO₄

SMILES:

Clc1ccc(cc1)\C=C\C(=O)c1cc(C(O)=O)c(O)cc1

InChI:

InChI=1/C16H11ClO4/c17-12-5-1-10(2-6-12)3-7-14(18)11-4-8-15(19)13(9-11)16(20)21/h1-9,19H,(H,20,21)/b7-3+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.814 kcal/mol

Physical Properties
Molecular Weight: 302.713 g/mol	logS: -4.30525	SlogP: 3.6399	Reactive groups: 1

Topological Properties
Globularity: 0.00119687	Sterimol/B1: 2.097	Sterimol/B2: 2.23886	Sterimol/B3: 2.71654
Sterimol/B4: 5.79811	Sterimol/L: 17.555

Surface and Volume Properties
Accessible surface: 521.157	Positive charged surface: 230.786	Negative charged surface: 290.371	Volume: 265.875
Hydrophobic surface: 355.16	Hydrophilic surface: 165.997

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs03128909
PUBCHEM-ZINC04529039