MMsINC Database Search


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MMsINC code: MMs01503276

Type: Neutral
Formula: C₂₂H₂₅NO₆

SMILES:

O(CC)c1cc(ccc1OCCC)C(OCC(=O)Nc1cc(ccc1)C(=O)C)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.37 kcal/mol

Physical Properties
Molecular Weight: 399.443 g/mol	logS: -5.03226	SlogP: 3.8722	Reactive groups: 0

Topological Properties
Globularity: 0.0171887	Sterimol/B1: 1.969	Sterimol/B2: 2.67088	Sterimol/B3: 3.69315
Sterimol/B4: 10.7974	Sterimol/L: 19.0809

Surface and Volume Properties
Accessible surface: 743.392	Positive charged surface: 489.12	Negative charged surface: 254.272	Volume: 386.375
Hydrophobic surface: 562.047	Hydrophilic surface: 181.345

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

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.