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MMsINC code: MMs02616528

Type: Neutral
Formula: C₂₁H₂₅NO₄

SMILES:

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

InChI:

InChI=1/C21H25NO4/c1-21(2,3)26-20(25)22-17(14-18(23)24)19(15-10-6-4-7-11-15)16-12-8-5-9-13-16/h4-13,17,19H,14H2,1-3H3,(H,22,25)(H,23,24)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.5781 kcal/mol

Physical Properties
Molecular Weight: 355.434 g/mol	logS: -4.17115	SlogP: 4.1865	Reactive groups: 0

Topological Properties
Globularity: 0.149885	Sterimol/B1: 3.51082	Sterimol/B2: 4.80181	Sterimol/B3: 5.33828
Sterimol/B4: 7.69249	Sterimol/L: 15.5224

Surface and Volume Properties
Accessible surface: 603.753	Positive charged surface: 384.267	Negative charged surface: 219.486	Volume: 354.625
Hydrophobic surface: 447.518	Hydrophilic surface: 156.235

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs02616529
PEPTECH-ZINC02389792