MMsINC Database Search


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MMsINC code: MMs02922094

Type: Neutral
Formula: C₂₀H₂₄ClNO₃

SMILES:

Clc1cc(C)c(OCCCC(=O)NCCc2ccc(OC)cc2)cc1

InChI:

InChI=1/C20H24ClNO3/c1-15-14-17(21)7-10-19(15)25-13-3-4-20(23)22-12-11-16-5-8-18(24-2)9-6-16/h5-10,14H,3-4,11-13H2,1-2H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.0523 kcal/mol

Physical Properties
Molecular Weight: 361.869 g/mol	logS: -4.46603	SlogP: 4.17489	Reactive groups: 0

Topological Properties
Globularity: 0.0222226	Sterimol/B1: 2.10278	Sterimol/B2: 3.70853	Sterimol/B3: 3.71289
Sterimol/B4: 6.65412	Sterimol/L: 24.132

Surface and Volume Properties
Accessible surface: 689.017	Positive charged surface: 442.279	Negative charged surface: 246.738	Volume: 353.875
Hydrophobic surface: 629.474	Hydrophilic surface: 59.543

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1

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Ions/Tautomers related molecules: no related molecules available.