MMsINC Database Search


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MMsINC code: MMs00011528

Type: Neutral
Formula: C₁₄H₁₁ClO

SMILES:

ClC(=O)C(c1ccccc1)c1ccccc1

InChI:

InChI=1/C14H11ClO/c15-14(16)13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,13H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.0325 kcal/mol

Physical Properties
Molecular Weight: 230.694 g/mol	logS: -4.21496	SlogP: 3.8494	Reactive groups: 1

Topological Properties
Globularity: 0.259029	Sterimol/B1: 2.28525	Sterimol/B2: 3.43679	Sterimol/B3: 4.37004
Sterimol/B4: 6.40901	Sterimol/L: 11.7075

Surface and Volume Properties
Accessible surface: 430.037	Positive charged surface: 192.726	Negative charged surface: 237.312	Volume: 221.75
Hydrophobic surface: 334.519	Hydrophilic surface: 95.518

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.