MMsINC Database Search


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MMsINC code: MMs02674336

Type: Neutral
Formula: C₁₇H₁₉NO₄

SMILES:

O(C)c1cccc(CNc2ccc(cc2)C(OCC)=O)c1O

InChI:

InChI=1/C17H19NO4/c1-3-22-17(20)12-7-9-14(10-8-12)18-11-13-5-4-6-15(21-2)16(13)19/h4-10,18-19H,3,11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.5397 kcal/mol

Physical Properties
Molecular Weight: 301.342 g/mol	logS: -3.34661	SlogP: 3.456	Reactive groups: 0

Topological Properties
Globularity: 0.0474724	Sterimol/B1: 2.36486	Sterimol/B2: 2.97851	Sterimol/B3: 4.63439
Sterimol/B4: 5.28857	Sterimol/L: 19.42

Surface and Volume Properties
Accessible surface: 578.484	Positive charged surface: 395.876	Negative charged surface: 182.609	Volume: 295.875
Hydrophobic surface: 451.724	Hydrophilic surface: 126.76

Pharmacophoric Properties
Hydrogen bond donors: 2	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.