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MMsINC code: MMs02236155

Type: Neutral
Formula: C₂₁H₂₅NO₄

SMILES:

OC(=O)C(CCC(O)=O)(CCN(Cc1ccccc1)C)c1ccccc1

InChI:

InChI=1/C21H25NO4/c1-22(16-17-8-4-2-5-9-17)15-14-21(20(25)26,13-12-19(23)24)18-10-6-3-7-11-18/h2-11H,12-16H2,1H3,(H,23,24)(H,25,26)/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.5803 kcal/mol

Physical Properties
Molecular Weight: 355.434 g/mol	logS: -3.11196	SlogP: 3.6623	Reactive groups: 0

Topological Properties
Globularity: 0.141703	Sterimol/B1: 2.52515	Sterimol/B2: 4.73737	Sterimol/B3: 4.87969
Sterimol/B4: 8.4575	Sterimol/L: 16.8223

Surface and Volume Properties
Accessible surface: 622.744	Positive charged surface: 380.832	Negative charged surface: 241.912	Volume: 350.875
Hydrophobic surface: 445.703	Hydrophilic surface: 177.041

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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

MMs02236156
NCID-ZINC01578010