MMsINC Database Search


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MMsINC code: MMs01538901

Type: Neutral
Formula: C₂₃H₂₅NO₄

SMILES:

O(C(=O)c1ccc(cc1)C(=O)c1ccccc1)CC(=O)N1CC(CC(C1)C)C

InChI:

InChI=1/C23H25NO4/c1-16-12-17(2)14-24(13-16)21(25)15-28-23(27)20-10-8-19(9-11-20)22(26)18-6-4-3-5-7-18/h3-11,16-17H,12-15H2,1-2H3/t16-,17+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.926 kcal/mol

Physical Properties
Molecular Weight: 379.456 g/mol	logS: -5.06369	SlogP: 3.5789	Reactive groups: 0

Topological Properties
Globularity: 0.0186955	Sterimol/B1: 3.0729	Sterimol/B2: 3.11964	Sterimol/B3: 3.26677
Sterimol/B4: 7.26526	Sterimol/L: 20.1824

Surface and Volume Properties
Accessible surface: 683.244	Positive charged surface: 423.284	Negative charged surface: 259.96	Volume: 375.375
Hydrophobic surface: 534.843	Hydrophilic surface: 148.401

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.