MMsINC Database Search


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MMsINC code: MMs02309488

Type: Neutral
Formula: C₂₁H₂₃NO₅

SMILES:

O(C(=O)c1ccc(OC)cc1)C1CCCN(C1)C(=O)c1ccc(OC)cc1

InChI:

InChI=1/C21H23NO5/c1-25-17-9-5-15(6-10-17)20(23)22-13-3-4-19(14-22)27-21(24)16-7-11-18(26-2)12-8-16/h5-12,19H,3-4,13-14H2,1-2H3/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.715 kcal/mol

Physical Properties
Molecular Weight: 369.417 g/mol	logS: -4.25423	SlogP: 3.1654	Reactive groups: 0

Topological Properties
Globularity: 0.0287495	Sterimol/B1: 2.78168	Sterimol/B2: 3.55685	Sterimol/B3: 4.23546
Sterimol/B4: 4.88919	Sterimol/L: 22.4991

Surface and Volume Properties
Accessible surface: 652.449	Positive charged surface: 455.756	Negative charged surface: 196.693	Volume: 353.5
Hydrophobic surface: 569.132	Hydrophilic surface: 83.317

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.