MMsINC Database Search


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MMsINC code: MMs02353058

Type: Neutral
Formula: C₁₃H₉ClO

SMILES:

Clc1cc2c(-c3c(cccc3)C2O)cc1

InChI:

InChI=1/C13H9ClO/c14-8-5-6-10-9-3-1-2-4-11(9)13(15)12(10)7-8/h1-7,13,15H/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.6009 kcal/mol

Physical Properties
Molecular Weight: 216.667 g/mol	logS: -4.43897	SlogP: 3.4976	Reactive groups: 0

Topological Properties
Globularity: 0.0202469	Sterimol/B1: 2.64663	Sterimol/B2: 2.66403	Sterimol/B3: 2.91514
Sterimol/B4: 5.68244	Sterimol/L: 13.2236

Surface and Volume Properties
Accessible surface: 406.116	Positive charged surface: 177.041	Negative charged surface: 217.672	Volume: 199.75
Hydrophobic surface: 362.502	Hydrophilic surface: 43.614

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.