MMsINC Database Search


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MMsINC code: MMs01414887

Type: Neutral
Formula: C₂₀H₁₆ClNO₃

SMILES:

Clc1cc(ccc1)C(=O)C(OC(=O)c1cc(nc2c1cccc2)C)C

InChI:

InChI=1/C20H16ClNO3/c1-12-10-17(16-8-3-4-9-18(16)22-12)20(24)25-13(2)19(23)14-6-5-7-15(21)11-14/h3-11,13H,1-2H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.946 kcal/mol

Physical Properties
Molecular Weight: 353.805 g/mol	logS: -5.82929	SlogP: 4.62482	Reactive groups: 0

Topological Properties
Globularity: 0.0514775	Sterimol/B1: 1.99145	Sterimol/B2: 3.16763	Sterimol/B3: 4.18703
Sterimol/B4: 8.93243	Sterimol/L: 17.0134

Surface and Volume Properties
Accessible surface: 606.582	Positive charged surface: 298.497	Negative charged surface: 303.042	Volume: 325.375
Hydrophobic surface: 517.22	Hydrophilic surface: 89.362

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