MMsINC Database Search


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MMsINC code: MMs01418041

Type: Neutral
Formula: C₁₈H₁₉NO₅

SMILES:

O(C)c1cccc(OC)c1C(OCC(=O)NCc1ccccc1)=O

InChI:

InChI=1/C18H19NO5/c1-22-14-9-6-10-15(23-2)17(14)18(21)24-12-16(20)19-11-13-7-4-3-5-8-13/h3-10H,11-12H2,1-2H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.7087 kcal/mol

Physical Properties
Molecular Weight: 329.352 g/mol	logS: -3.80784	SlogP: 2.4434	Reactive groups: 0

Topological Properties
Globularity: 0.0295567	Sterimol/B1: 2.3524	Sterimol/B2: 3.46804	Sterimol/B3: 3.75278
Sterimol/B4: 9.52385	Sterimol/L: 18.5685

Surface and Volume Properties
Accessible surface: 631.35	Positive charged surface: 426.345	Negative charged surface: 205.005	Volume: 315.375
Hydrophobic surface: 530.95	Hydrophilic surface: 100.4

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.