MMsINC Database Search


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MMsINC code: MMs01469621

Type: Neutral
Formula: C₂₃H₂₅NO₄

SMILES:

O(C(=O)c1ccccc1C(=O)c1ccc(cc1)C)CC(=O)N1CCC(CC1)C

InChI:

InChI=1/C23H25NO4/c1-16-7-9-18(10-8-16)22(26)19-5-3-4-6-20(19)23(27)28-15-21(25)24-13-11-17(2)12-14-24/h3-10,17H,11-15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.8202 kcal/mol

Physical Properties
Molecular Weight: 379.456 g/mol	logS: -5.64929	SlogP: 3.64132	Reactive groups: 0

Topological Properties
Globularity: 0.0764891	Sterimol/B1: 2.20129	Sterimol/B2: 2.6143	Sterimol/B3: 5.38674
Sterimol/B4: 11.0782	Sterimol/L: 16.4368

Surface and Volume Properties
Accessible surface: 673.685	Positive charged surface: 438.322	Negative charged surface: 235.362	Volume: 374.875
Hydrophobic surface: 570.28	Hydrophilic surface: 103.405

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.