MMsINC Database Search


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MMsINC code: MMs02652945

Type: Neutral
Formula: C₁₅H₁₁ClO₂

SMILES:

Clc1ccccc1\C=C(\C(O)=O)/c1ccccc1

InChI:

InChI=1/C15H11ClO2/c16-14-9-5-4-8-12(14)10-13(15(17)18)11-6-2-1-3-7-11/h1-10H,(H,17,18)/b13-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.8181 kcal/mol

Physical Properties
Molecular Weight: 258.704 g/mol	logS: -4.37188	SlogP: 3.9652	Reactive groups: 0

Topological Properties
Globularity: 0.11932	Sterimol/B1: 3.56258	Sterimol/B2: 3.89012	Sterimol/B3: 4.35365
Sterimol/B4: 5.12468	Sterimol/L: 14.3021

Surface and Volume Properties
Accessible surface: 468.959	Positive charged surface: 236.287	Negative charged surface: 232.672	Volume: 239.5
Hydrophobic surface: 400.156	Hydrophilic surface: 68.803

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

MMs02652946
PUBCHEM-ZINC00317854