MMsINC Database Search


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MMsINC code: MMs03422264

Type: Neutral
Formula: C₂₁H₂₅NO₅

SMILES:

O(C)c1cc(ccc1OC)/C(=N\OC(=O)c1ccc(OCCCC)cc1)/C

InChI:

InChI=1/C21H25NO5/c1-5-6-13-26-18-10-7-16(8-11-18)21(23)27-22-15(2)17-9-12-19(24-3)20(14-17)25-4/h7-12,14H,5-6,13H2,1-4H3/b22-15-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=147.732 kcal/mol

Physical Properties
Molecular Weight: 371.433 g/mol	logS: -5.18372	SlogP: 4.4637	Reactive groups: 0

Topological Properties
Globularity: 0.0466091	Sterimol/B1: 3.60012	Sterimol/B2: 4.53983	Sterimol/B3: 4.68839
Sterimol/B4: 8.12968	Sterimol/L: 18.2302

Surface and Volume Properties
Accessible surface: 694.69	Positive charged surface: 496.042	Negative charged surface: 198.648	Volume: 368.25
Hydrophobic surface: 590.21	Hydrophilic surface: 104.48

Pharmacophoric Properties
Hydrogen bond donors: 0	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.