MMsINC Database Search


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MMsINC code: MMs00624755

Type: Neutral
Formula: C₁₉H₂₃NO₅

SMILES:

O(CC(O)CN(C(=O)c1ccc(OC)cc1)C)c1ccc(OC)cc1

InChI:

InChI=1/C19H23NO5/c1-20(19(22)14-4-6-16(23-2)7-5-14)12-15(21)13-25-18-10-8-17(24-3)9-11-18/h4-11,15,21H,12-13H2,1-3H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.167 kcal/mol

Physical Properties
Molecular Weight: 345.395 g/mol	logS: -3.16796	SlogP: 2.2157	Reactive groups: 0

Topological Properties
Globularity: 0.0290834	Sterimol/B1: 2.47546	Sterimol/B2: 2.55084	Sterimol/B3: 4.43251
Sterimol/B4: 5.74214	Sterimol/L: 22.487

Surface and Volume Properties
Accessible surface: 632.849	Positive charged surface: 455.196	Negative charged surface: 177.653	Volume: 336.375
Hydrophobic surface: 541.859	Hydrophilic surface: 90.99

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.