MMsINC Database Search


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MMsINC code: MMs00639990

Type: Neutral
Formula: C₂₂H₂₅NO₆

SMILES:

O(CC(=O)Nc1cc(cc(c1)C(OC)=O)C(OC)=O)c1ccc(cc1)C(CC)C

InChI:

InChI=1/C22H25NO6/c1-5-14(2)15-6-8-19(9-7-15)29-13-20(24)23-18-11-16(21(25)27-3)10-17(12-18)22(26)28-4/h6-12,14H,5,13H2,1-4H3,(H,23,24)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.548 kcal/mol

Physical Properties
Molecular Weight: 399.443 g/mol	logS: -6.21473	SlogP: 3.7908	Reactive groups: 0

Topological Properties
Globularity: 0.0194559	Sterimol/B1: 2.52821	Sterimol/B2: 4.67657	Sterimol/B3: 5.41325
Sterimol/B4: 6.05516	Sterimol/L: 22.1303

Surface and Volume Properties
Accessible surface: 729.013	Positive charged surface: 509.079	Negative charged surface: 219.934	Volume: 386.5
Hydrophobic surface: 554.163	Hydrophilic surface: 174.85

Pharmacophoric Properties
Hydrogen bond donors: 1	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.