MMsINC Database Search


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MMsINC code: MMs02657874

Type: Neutral
Formula: C₁₇H₁₉NO₅

SMILES:

O(C)c1c(OC)cc(cc1OC)CNc1ccccc1C(O)=O

InChI:

InChI=1/C17H19NO5/c1-21-14-8-11(9-15(22-2)16(14)23-3)10-18-13-7-5-4-6-12(13)17(19)20/h4-9,18H,10H2,1-3H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.856 kcal/mol

Physical Properties
Molecular Weight: 317.341 g/mol	logS: -3.06978	SlogP: 3.2891	Reactive groups: 0

Topological Properties
Globularity: 0.135531	Sterimol/B1: 2.37832	Sterimol/B2: 4.11148	Sterimol/B3: 5.48094
Sterimol/B4: 9.43975	Sterimol/L: 16.3488

Surface and Volume Properties
Accessible surface: 584.6	Positive charged surface: 439.711	Negative charged surface: 144.888	Volume: 300.625
Hydrophobic surface: 468.515	Hydrophilic surface: 116.085

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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

MMs02657875
PUBCHEM-ZINC00336339