MMsINC Database Search


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MMsINC code: MMs00861161

Type: Neutral
Formula: C₂₁H₂₅NO₄

SMILES:

O(c1ccc(cc1)C(C)(C)C)c1ccc(NC(=O)CCCC(O)=O)cc1

InChI:

InChI=1/C21H25NO4/c1-21(2,3)15-7-11-17(12-8-15)26-18-13-9-16(10-14-18)22-19(23)5-4-6-20(24)25/h7-14H,4-6H2,1-3H3,(H,22,23)(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.4734 kcal/mol

Physical Properties
Molecular Weight: 355.434 g/mol	logS: -5.35071	SlogP: 4.9698	Reactive groups: 0

Topological Properties
Globularity: 0.039952	Sterimol/B1: 1.969	Sterimol/B2: 3.46056	Sterimol/B3: 5.30837
Sterimol/B4: 5.97583	Sterimol/L: 21.6218

Surface and Volume Properties
Accessible surface: 657.616	Positive charged surface: 424.605	Negative charged surface: 233.011	Volume: 354.75
Hydrophobic surface: 467.093	Hydrophilic surface: 190.523

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00861162
CHEMDIV-ZINC00991652