MMsINC Database Search


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MMsINC code: MMs01426131

Type: Neutral
Formula: C₂₁H₂₁NO₅

SMILES:

O(CC(OC(=O)CCCN1C(=O)c2c(cccc2)C1=O)C)c1ccccc1

InChI:

InChI=1/C21H21NO5/c1-15(14-26-16-8-3-2-4-9-16)27-19(23)12-7-13-22-20(24)17-10-5-6-11-18(17)21(22)25/h2-6,8-11,15H,7,12-14H2,1H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.5437 kcal/mol

Physical Properties
Molecular Weight: 367.401 g/mol	logS: -4.59852	SlogP: 3.0735	Reactive groups: 1

Topological Properties
Globularity: 0.0435217	Sterimol/B1: 1.98959	Sterimol/B2: 2.75896	Sterimol/B3: 4.73975
Sterimol/B4: 6.67988	Sterimol/L: 21.877

Surface and Volume Properties
Accessible surface: 668.648	Positive charged surface: 403.006	Negative charged surface: 265.642	Volume: 351.75
Hydrophobic surface: 537.605	Hydrophilic surface: 131.043

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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: no related molecules available.