MMsINC Database Search


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MMsINC code: MMs01538600

Type: Neutral
Formula: C₂₁H₂₅NO₆

SMILES:

O(C)c1cc(OC)ccc1NC(=O)COC(=O)c1ccc(OCC(C)C)cc1

InChI:

InChI=1/C21H25NO6/c1-14(2)12-27-16-7-5-15(6-8-16)21(24)28-13-20(23)22-18-10-9-17(25-3)11-19(18)26-4/h5-11,14H,12-13H2,1-4H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.752 kcal/mol

Physical Properties
Molecular Weight: 387.432 g/mol	logS: -4.64493	SlogP: 3.5341	Reactive groups: 0

Topological Properties
Globularity: 0.0201612	Sterimol/B1: 3.10005	Sterimol/B2: 3.4625	Sterimol/B3: 3.66273
Sterimol/B4: 8.07599	Sterimol/L: 20.7506

Surface and Volume Properties
Accessible surface: 716.026	Positive charged surface: 512.854	Negative charged surface: 203.172	Volume: 372.875
Hydrophobic surface: 572.451	Hydrophilic surface: 143.575

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.