MMsINC Database Search


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MMsINC code: MMs02225962

Type: Neutral
Formula: C₂₂H₁₃ClO₂

SMILES:

Clc1cc2c(cc1)C(=O)c1c(cccc1)C2(O)C#Cc1ccccc1

InChI:

InChI=1/C22H13ClO2/c23-16-10-11-18-20(14-16)22(25,13-12-15-6-2-1-3-7-15)19-9-5-4-8-17(19)21(18)24/h1-11,14,25H/t22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.2234 kcal/mol

Physical Properties
Molecular Weight: 344.797 g/mol	logS: -6.78154	SlogP: 4.48351	Reactive groups: 0

Topological Properties
Globularity: 0.160078	Sterimol/B1: 3.59182	Sterimol/B2: 4.88241	Sterimol/B3: 5.95103
Sterimol/B4: 7.40245	Sterimol/L: 13.2524

Surface and Volume Properties
Accessible surface: 584.009	Positive charged surface: 261.833	Negative charged surface: 322.176	Volume: 321.75
Hydrophobic surface: 518.698	Hydrophilic surface: 65.311

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.