MMsINC Database Search


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MMsINC code: MMs01276096

Type: Neutral
Formula: C₂₁H₂₃NO₆

SMILES:

O(CCC)c1ccc(cc1OC)C(OCC(=O)Nc1cc(ccc1)C(=O)C)=O

InChI:

InChI=1/C21H23NO6/c1-4-10-27-18-9-8-16(12-19(18)26-3)21(25)28-13-20(24)22-17-7-5-6-15(11-17)14(2)23/h5-9,11-12H,4,10,13H2,1-3H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.549 kcal/mol

Physical Properties
Molecular Weight: 385.416 g/mol	logS: -4.70505	SlogP: 3.4821	Reactive groups: 0

Topological Properties
Globularity: 0.0170874	Sterimol/B1: 1.969	Sterimol/B2: 2.67604	Sterimol/B3: 3.62253
Sterimol/B4: 9.59954	Sterimol/L: 19.2376

Surface and Volume Properties
Accessible surface: 710.854	Positive charged surface: 470.581	Negative charged surface: 240.273	Volume: 367
Hydrophobic surface: 547.536	Hydrophilic surface: 163.318

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.