MMsINC Database Search


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MMsINC code: MMs02399659

Type: Neutral
Formula: C₁₀H₇ClO₃

SMILES:

Clc1ccc(cc1)\C=C/C(=O)C(O)=O

InChI:

InChI=1/C10H7ClO3/c11-8-4-1-7(2-5-8)3-6-9(12)10(13)14/h1-6H,(H,13,14)/b6-3-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.1286 kcal/mol

Physical Properties
Molecular Weight: 210.616 g/mol	logS: -2.92574	SlogP: 2.0069	Reactive groups: 1

Topological Properties
Globularity: 0.0739586	Sterimol/B1: 2.097	Sterimol/B2: 3.52737	Sterimol/B3: 3.68104
Sterimol/B4: 4.74418	Sterimol/L: 12.1514

Surface and Volume Properties
Accessible surface: 384.385	Positive charged surface: 170.346	Negative charged surface: 214.039	Volume: 179.125
Hydrophobic surface: 265.867	Hydrophilic surface: 118.518

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs02399660
NCID-ZINC04743819