MMsINC Database Search


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MMsINC code: MMs01306696

Type: Neutral
Formula: C₁₇H₁₉NO₄

SMILES:

O(C)c1cc(ccc1OC)CCNc1ccccc1C(O)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.939 kcal/mol

Physical Properties
Molecular Weight: 301.342 g/mol	logS: -3.08087	SlogP: 3.05657	Reactive groups: 0

Topological Properties
Globularity: 0.111391	Sterimol/B1: 2.34219	Sterimol/B2: 3.6744	Sterimol/B3: 4.48069
Sterimol/B4: 6.74065	Sterimol/L: 16.6882

Surface and Volume Properties
Accessible surface: 569.006	Positive charged surface: 403.806	Negative charged surface: 165.2	Volume: 293.75
Hydrophobic surface: 455.367	Hydrophilic surface: 113.639

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs01306697
ENAMINE-ZINC03208120