MMsINC Database Search


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MMsINC code: MMs03072714

Type: Neutral
Formula: C₂₁H₂₄ClNO₃

SMILES:

Clc1ccc(cc1)C(N1CCC(CC1)C(O)=O)c1ccccc1OCC

InChI:

InChI=1/C21H24ClNO3/c1-2-26-19-6-4-3-5-18(19)20(15-7-9-17(22)10-8-15)23-13-11-16(12-14-23)21(24)25/h3-10,16,20H,2,11-14H2,1H3,(H,24,25)/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.5624 kcal/mol

Physical Properties
Molecular Weight: 373.88 g/mol	logS: -4.44081	SlogP: 4.7202	Reactive groups: 0

Topological Properties
Globularity: 0.231528	Sterimol/B1: 2.31854	Sterimol/B2: 4.49618	Sterimol/B3: 7.26415
Sterimol/B4: 8.14396	Sterimol/L: 15.7004

Surface and Volume Properties
Accessible surface: 622.384	Positive charged surface: 378.587	Negative charged surface: 243.797	Volume: 356
Hydrophobic surface: 508.745	Hydrophilic surface: 113.639

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.