MMsINC Database Search


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MMsINC code: MMs01880253

Type: Neutral
Formula: C₂₁H₂₅NO₅

SMILES:

O(C)c1cc(OC)ccc1CC(=O)N1CCc2cc(OC)c(OC)cc2C1

InChI:

InChI=1/C21H25NO5/c1-24-17-6-5-15(18(12-17)25-2)11-21(23)22-8-7-14-9-19(26-3)20(27-4)10-16(14)13-22/h5-6,9-10,12H,7-8,11,13H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.008 kcal/mol

Physical Properties
Molecular Weight: 371.433 g/mol	logS: -3.63978	SlogP: 3.11474	Reactive groups: 0

Topological Properties
Globularity: 0.123413	Sterimol/B1: 2.55131	Sterimol/B2: 2.63505	Sterimol/B3: 6.37944
Sterimol/B4: 6.69826	Sterimol/L: 18.9401

Surface and Volume Properties
Accessible surface: 665.054	Positive charged surface: 544.915	Negative charged surface: 120.139	Volume: 361.625
Hydrophobic surface: 609.143	Hydrophilic surface: 55.911

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.