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MMsINC code: MMs00506884

Type: Neutral
Formula: C₂₁H₂₁NO₄

SMILES:

O(C)c1ccccc1C1N(CCc2ccccc2)C(=O)C(=O)C1C(=O)C

InChI:

InChI=1/C21H21NO4/c1-14(23)18-19(16-10-6-7-11-17(16)26-2)22(21(25)20(18)24)13-12-15-8-4-3-5-9-15/h3-11,18-19H,12-13H2,1-2H3/t18-,19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.9289 kcal/mol

Physical Properties
Molecular Weight: 351.402 g/mol	logS: -3.88015	SlogP: 2.69097	Reactive groups: 0

Topological Properties
Globularity: 0.19	Sterimol/B1: 2.8764	Sterimol/B2: 3.32779	Sterimol/B3: 6.09111
Sterimol/B4: 8.19724	Sterimol/L: 14.7956

Surface and Volume Properties
Accessible surface: 610.027	Positive charged surface: 356.629	Negative charged surface: 253.399	Volume: 343
Hydrophobic surface: 507.983	Hydrophilic surface: 102.044

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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

MMs00506887
CHEMBLOCK-ZINC00707644