MMsINC Database Search


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MMsINC code: MMs02447500

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.6018 kcal/mol

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

Topological Properties
Globularity: 0.0202641	Sterimol/B1: 2.64398	Sterimol/B2: 2.66667	Sterimol/B3: 2.91494
Sterimol/B4: 5.68151	Sterimol/L: 13.2236

Surface and Volume Properties
Accessible surface: 405.296	Positive charged surface: 176.86	Negative charged surface: 217.034	Volume: 199.875
Hydrophobic surface: 362.258	Hydrophilic surface: 43.038

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.