MMsINC Database Search


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MMsINC code: MMs03301988

Type: Neutral
Formula: C₁₄H₁₁ClO₂

SMILES:

Clc1cc(C(=O)c2ccccc2)c(O)c(c1)C

InChI:

InChI=1/C14H11ClO2/c1-9-7-11(15)8-12(13(9)16)14(17)10-5-3-2-4-6-10/h2-8,16H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.6273 kcal/mol

Physical Properties
Molecular Weight: 246.693 g/mol	logS: -3.9905	SlogP: 3.58502	Reactive groups: 0

Topological Properties
Globularity: 0.159768	Sterimol/B1: 2.30523	Sterimol/B2: 3.72154	Sterimol/B3: 4.1316
Sterimol/B4: 6.99606	Sterimol/L: 12.3414

Surface and Volume Properties
Accessible surface: 455.228	Positive charged surface: 214.94	Negative charged surface: 240.288	Volume: 229.25
Hydrophobic surface: 390.912	Hydrophilic surface: 64.316

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.