MMsINC Database Search


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MMsINC code: MMs00995480

Type: Neutral
Formula: C₂₃H₂₄ClNO₄

SMILES:

Clc1c2OCN(Cc2c2OC(=O)C=C(c2c1)CCCC)Cc1ccccc1OC

InChI:

InChI=1/C23H24ClNO4/c1-3-4-7-15-10-21(26)29-22-17(15)11-19(24)23-18(22)13-25(14-28-23)12-16-8-5-6-9-20(16)27-2/h5-6,8-11H,3-4,7,12-14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.8954 kcal/mol

Physical Properties
Molecular Weight: 413.901 g/mol	logS: -6.9758	SlogP: 5.7261	Reactive groups: 0

Topological Properties
Globularity: 0.063247	Sterimol/B1: 3.38529	Sterimol/B2: 3.82402	Sterimol/B3: 4.20382
Sterimol/B4: 6.91837	Sterimol/L: 19.524

Surface and Volume Properties
Accessible surface: 687.456	Positive charged surface: 445.094	Negative charged surface: 242.362	Volume: 388.625
Hydrophobic surface: 578.923	Hydrophilic surface: 108.533

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.