MMsINC Database Search


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MMsINC code: MMs02846141

Type: Neutral
Formula: C₂₀H₁₆ClNO₃

SMILES:

Clc1ccc(cc1)C(=O)n1c2CCCCc2c2c1cc1OCOc1c2

InChI:

InChI=1/C20H16ClNO3/c21-13-7-5-12(6-8-13)20(23)22-16-4-2-1-3-14(16)15-9-18-19(10-17(15)22)25-11-24-18/h5-10H,1-4,11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.2531 kcal/mol

Physical Properties
Molecular Weight: 353.805 g/mol	logS: -5.5022	SlogP: 4.59064	Reactive groups: 0

Topological Properties
Globularity: 0.138759	Sterimol/B1: 3.22419	Sterimol/B2: 3.32935	Sterimol/B3: 5.32332
Sterimol/B4: 8.29957	Sterimol/L: 14.5682

Surface and Volume Properties
Accessible surface: 566.991	Positive charged surface: 327.131	Negative charged surface: 235.634	Volume: 316.625
Hydrophobic surface: 481.148	Hydrophilic surface: 85.843

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: 0

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Ions/Tautomers related molecules: no related molecules available.