MMsINC Database Search


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MMsINC code: MMs00808820

Type: Neutral
Formula: C₂₃H₂₄ClNO₃

SMILES:

Clc1ccccc1\C=C(/C(=O)N1CCC(CC1)C(OCC)=O)\c1ccccc1

InChI:

InChI=1/C23H24ClNO3/c1-2-28-23(27)18-12-14-25(15-13-18)22(26)20(17-8-4-3-5-9-17)16-19-10-6-7-11-21(19)24/h3-11,16,18H,2,12-15H2,1H3/b20-16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.3174 kcal/mol

Physical Properties
Molecular Weight: 397.902 g/mol	logS: -5.48686	SlogP: 4.6823	Reactive groups: 0

Topological Properties
Globularity: 0.181447	Sterimol/B1: 3.19157	Sterimol/B2: 4.24704	Sterimol/B3: 6.08519
Sterimol/B4: 6.9624	Sterimol/L: 17.1195

Surface and Volume Properties
Accessible surface: 667.509	Positive charged surface: 411.438	Negative charged surface: 256.071	Volume: 384.5
Hydrophobic surface: 584.56	Hydrophilic surface: 82.949

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.