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MMsINC code: MMs00925715

Type: Neutral
Formula: C₂₁H₂₁NO₅

SMILES:

O(CC)c1ccc(cc1)C1N(CCO)C(=O)C(=O)C1C(=O)c1ccccc1

InChI:

InChI=1/C21H21NO5/c1-2-27-16-10-8-14(9-11-16)18-17(19(24)15-6-4-3-5-7-15)20(25)21(26)22(18)12-13-23/h3-11,17-18,23H,2,12-13H2,1H3/t17-,18+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.8388 kcal/mol

Physical Properties
Molecular Weight: 367.401 g/mol	logS: -3.93599	SlogP: 2.1246	Reactive groups: 0

Topological Properties
Globularity: 0.114045	Sterimol/B1: 3.43285	Sterimol/B2: 4.18475	Sterimol/B3: 4.30491
Sterimol/B4: 9.38664	Sterimol/L: 16.5149

Surface and Volume Properties
Accessible surface: 631.159	Positive charged surface: 382.801	Negative charged surface: 248.358	Volume: 348
Hydrophobic surface: 467.638	Hydrophilic surface: 163.521

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs00925717
CHEMDIV-ZINC04095389