MMsINC Database Search


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MMsINC code: MMs00622900

Type: Neutral
Formula: C₁₇H₁₉NO₄

SMILES:

O(C)c1cc(ccc1OC)CCNC(Oc1ccccc1)=O

InChI:

InChI=1/C17H19NO4/c1-20-15-9-8-13(12-16(15)21-2)10-11-18-17(19)22-14-6-4-3-5-7-14/h3-9,12H,10-11H2,1-2H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.9045 kcal/mol

Physical Properties
Molecular Weight: 301.342 g/mol	logS: -3.50239	SlogP: 3.03487	Reactive groups: 0

Topological Properties
Globularity: 0.0529711	Sterimol/B1: 2.10225	Sterimol/B2: 2.18371	Sterimol/B3: 5.0106
Sterimol/B4: 7.34534	Sterimol/L: 18.423

Surface and Volume Properties
Accessible surface: 593.364	Positive charged surface: 415.659	Negative charged surface: 177.705	Volume: 296.25
Hydrophobic surface: 514.38	Hydrophilic surface: 78.984

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.