MMsINC Database Search


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MMsINC code: MMs00965224

Type: Neutral
Formula: C₂₀H₂₀ClNO₃

SMILES:

Clc1ccccc1C1CC(=O)c2c([nH]c(C(OC\C=C\C)=O)c2C)C1

InChI:

InChI=1/C20H20ClNO3/c1-3-4-9-25-20(24)19-12(2)18-16(22-19)10-13(11-17(18)23)14-7-5-6-8-15(14)21/h3-8,13,22H,9-11H2,1-2H3/b4-3+/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.0325 kcal/mol

Physical Properties
Molecular Weight: 357.837 g/mol	logS: -4.31169	SlogP: 4.62209	Reactive groups: 0

Topological Properties
Globularity: 0.042672	Sterimol/B1: 2.2566	Sterimol/B2: 3.51142	Sterimol/B3: 5.04757
Sterimol/B4: 8.49427	Sterimol/L: 18.6206

Surface and Volume Properties
Accessible surface: 635.182	Positive charged surface: 360.473	Negative charged surface: 274.709	Volume: 334.625
Hydrophobic surface: 495.393	Hydrophilic surface: 139.789

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.