MMsINC Database Search


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MMsINC code: MMs01452096

Type: Neutral
Formula: C₂₁H₂₅NO₆

SMILES:

O(C)c1c(OC)cc(cc1OC)CC(OCC(=O)Nc1cccc(C)c1C)=O

InChI:

InChI=1/C21H25NO6/c1-13-7-6-8-16(14(13)2)22-19(23)12-28-20(24)11-15-9-17(25-3)21(27-5)18(10-15)26-4/h6-10H,11-12H2,1-5H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=138.676 kcal/mol

Physical Properties
Molecular Weight: 387.432 g/mol	logS: -4.61004	SlogP: 3.05361	Reactive groups: 1

Topological Properties
Globularity: 0.0395169	Sterimol/B1: 3.51009	Sterimol/B2: 4.51664	Sterimol/B3: 5.32177
Sterimol/B4: 6.31353	Sterimol/L: 21.5053

Surface and Volume Properties
Accessible surface: 700.294	Positive charged surface: 528.146	Negative charged surface: 172.147	Volume: 373.5
Hydrophobic surface: 606.923	Hydrophilic surface: 93.371

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.