MMsINC Database Search


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MMsINC code: MMs00965220

Type: Neutral
Formula: C₂₀H₂₀ClNO₃

SMILES:

Clc1ccc(cc1)C1CC(=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)10-14(11-17(18)23)13-5-7-15(21)8-6-13/h3-8,14,22H,9-11H2,1-2H3/b4-3+/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.4835 kcal/mol

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

Topological Properties
Globularity: 0.0391225	Sterimol/B1: 2.48731	Sterimol/B2: 3.46512	Sterimol/B3: 3.93731
Sterimol/B4: 8.54772	Sterimol/L: 19.7095

Surface and Volume Properties
Accessible surface: 639.411	Positive charged surface: 361.104	Negative charged surface: 278.307	Volume: 339.375
Hydrophobic surface: 499.622	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.