MMsINC Database Search


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MMsINC code: MMs00995492

Type: Neutral
Formula: C₂₃H₂₄ClNO₄

SMILES:

Clc1c2OCN(Cc2c2OC(=O)C=C(c2c1)CCC)CCc1ccc(OC)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.6653 kcal/mol

Physical Properties
Molecular Weight: 413.901 g/mol	logS: -6.52205	SlogP: 5.11207	Reactive groups: 0

Topological Properties
Globularity: 0.0315044	Sterimol/B1: 2.90594	Sterimol/B2: 4.5799	Sterimol/B3: 5.15267
Sterimol/B4: 6.39282	Sterimol/L: 22.1147

Surface and Volume Properties
Accessible surface: 685.597	Positive charged surface: 435.576	Negative charged surface: 250.021	Volume: 389.875
Hydrophobic surface: 568.491	Hydrophilic surface: 117.106

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.