MMsINC Database Search


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MMsINC code: MMs01971365

Type: Neutral
Formula: C₂₃H₂₄ClNO₄

SMILES:

Clc1c2OCN(Cc2c2OC(=O)C(Cc3ccccc3)=C(c2c1)C)C(CO)(C)C

InChI:

InChI=1/C23H24ClNO4/c1-14-16-10-19(24)21-18(11-25(13-28-21)23(2,3)12-26)20(16)29-22(27)17(14)9-15-7-5-4-6-8-15/h4-8,10,26H,9,11-13H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.782 kcal/mol

Physical Properties
Molecular Weight: 413.901 g/mol	logS: -5.9027	SlogP: 4.46437	Reactive groups: 0

Topological Properties
Globularity: 0.0702569	Sterimol/B1: 3.56775	Sterimol/B2: 4.15606	Sterimol/B3: 4.25411
Sterimol/B4: 7.90728	Sterimol/L: 17.2198

Surface and Volume Properties
Accessible surface: 644.455	Positive charged surface: 382.537	Negative charged surface: 261.918	Volume: 383.875
Hydrophobic surface: 505.006	Hydrophilic surface: 139.449

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.