MMsINC Database Search


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MMsINC code: MMs01178765

Type: Neutral
Formula: C₂₁H₂₃NO₅

SMILES:

O1c2cc(ccc2OC1)CCC(=O)N(Cc1cc2OCOc2cc1)C(C)C

InChI:

InChI=1/C21H23NO5/c1-14(2)22(11-16-4-7-18-20(10-16)27-13-25-18)21(23)8-5-15-3-6-17-19(9-15)26-12-24-17/h3-4,6-7,9-10,14H,5,8,11-13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.4835 kcal/mol

Physical Properties
Molecular Weight: 369.417 g/mol	logS: -3.70093	SlogP: 3.78017	Reactive groups: 0

Topological Properties
Globularity: 0.100433	Sterimol/B1: 2.49431	Sterimol/B2: 4.05273	Sterimol/B3: 5.77651
Sterimol/B4: 6.13432	Sterimol/L: 18.0494

Surface and Volume Properties
Accessible surface: 619.401	Positive charged surface: 422.401	Negative charged surface: 197	Volume: 352
Hydrophobic surface: 450.495	Hydrophilic surface: 168.906

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.