MMsINC Database Search


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MMsINC code: MMs03154485

Type: Neutral
Formula: C₂₁H₂₅NO₄

SMILES:

O(CCc1ccccc1)c1ccc(NC(=O)CC(CC(O)=O)(C)C)cc1

InChI:

InChI=1/C21H25NO4/c1-21(2,15-20(24)25)14-19(23)22-17-8-10-18(11-9-17)26-13-12-16-6-4-3-5-7-16/h3-11H,12-15H2,1-2H3,(H,22,23)(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.514 kcal/mol

Physical Properties
Molecular Weight: 355.434 g/mol	logS: -4.45861	SlogP: 4.13757	Reactive groups: 0

Topological Properties
Globularity: 0.0379569	Sterimol/B1: 2.20129	Sterimol/B2: 4.46935	Sterimol/B3: 5.23068
Sterimol/B4: 6.24519	Sterimol/L: 19.7124

Surface and Volume Properties
Accessible surface: 658.327	Positive charged surface: 411.966	Negative charged surface: 246.361	Volume: 350.375
Hydrophobic surface: 508.89	Hydrophilic surface: 149.437

Pharmacophoric Properties
Hydrogen bond donors: 3	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs03154486
PUBCHEM-ZINC04679606