MMsINC Database Search


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MMsINC code: MMs01067631

Type: Neutral
Formula: C₂₂H₂₅NO₄

SMILES:

O(C(=O)C(NC(=O)CCCC(=O)c1ccccc1)Cc1ccccc1)CC

InChI:

InChI=1/C22H25NO4/c1-2-27-22(26)19(16-17-10-5-3-6-11-17)23-21(25)15-9-14-20(24)18-12-7-4-8-13-18/h3-8,10-13,19H,2,9,14-16H2,1H3,(H,23,25)/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.5502 kcal/mol

Physical Properties
Molecular Weight: 367.445 g/mol	logS: -4.39272	SlogP: 3.33017	Reactive groups: 0

Topological Properties
Globularity: 0.0522823	Sterimol/B1: 2.51256	Sterimol/B2: 3.51042	Sterimol/B3: 3.85393
Sterimol/B4: 11.0582	Sterimol/L: 19.4701

Surface and Volume Properties
Accessible surface: 699.406	Positive charged surface: 431.077	Negative charged surface: 268.329	Volume: 370.625
Hydrophobic surface: 584.306	Hydrophilic surface: 115.1

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.