MMsINC Database Search


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MMsINC code: MMs02875537

Type: Neutral
Formula: C₁₅H₁₁ClO₃

SMILES:

Clc1cc(ccc1)-c1ccccc1CC(=O)C(O)=O

InChI:

InChI=1/C15H11ClO3/c16-12-6-3-5-10(8-12)13-7-2-1-4-11(13)9-14(17)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)=72.5042 kcal/mol

Physical Properties
Molecular Weight: 274.703 g/mol	logS: -4.90777	SlogP: 3.20317	Reactive groups: 0

Topological Properties
Globularity: 0.222882	Sterimol/B1: 3.82746	Sterimol/B2: 4.24459	Sterimol/B3: 4.63474
Sterimol/B4: 5.71605	Sterimol/L: 11.8822

Surface and Volume Properties
Accessible surface: 473.402	Positive charged surface: 219.88	Negative charged surface: 252.131	Volume: 246
Hydrophobic surface: 351.986	Hydrophilic surface: 121.416

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

MMs02875538
PUBCHEM-ZINC02136603