MMsINC Database Search


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MMsINC code: MMs01457909

Type: Neutral
Formula: C₂₂H₂₅NO₆

SMILES:

O(C)c1cc(OC)ccc1C(=O)COC(=O)C(NC(=O)c1ccccc1)C(C)C

InChI:

InChI=1/C22H25NO6/c1-14(2)20(23-21(25)15-8-6-5-7-9-15)22(26)29-13-18(24)17-11-10-16(27-3)12-19(17)28-4/h5-12,14,20H,13H2,1-4H3,(H,23,25)/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.221 kcal/mol

Physical Properties
Molecular Weight: 399.443 g/mol	logS: -4.86994	SlogP: 2.8843	Reactive groups: 0

Topological Properties
Globularity: 0.0333186	Sterimol/B1: 2.27382	Sterimol/B2: 4.08679	Sterimol/B3: 5.37738
Sterimol/B4: 6.48951	Sterimol/L: 20.6999

Surface and Volume Properties
Accessible surface: 698.343	Positive charged surface: 467.234	Negative charged surface: 231.109	Volume: 384.625
Hydrophobic surface: 562.694	Hydrophilic surface: 135.649

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.