MMsINC Database Search


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MMsINC code: MMs01294023

Type: Neutral
Formula: C₁₂H₇ClO

SMILES:

ClC1c2c3c(cccc3ccc2)C1=O

InChI:

InChI=1/C12H7ClO/c13-11-8-5-1-3-7-4-2-6-9(10(7)8)12(11)14/h1-6,11H/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.4792 kcal/mol

Physical Properties
Molecular Weight: 202.64 g/mol	logS: -4.45535	SlogP: 3.4115	Reactive groups: 0

Topological Properties
Globularity: 0.0345801	Sterimol/B1: 2.47256	Sterimol/B2: 2.78114	Sterimol/B3: 3.4136
Sterimol/B4: 7.34827	Sterimol/L: 10.0354

Surface and Volume Properties
Accessible surface: 372.023	Positive charged surface: 155.133	Negative charged surface: 206.069	Volume: 180.5
Hydrophobic surface: 264.473	Hydrophilic surface: 107.55

Pharmacophoric Properties
Hydrogen bond donors: 0	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.