MMsINC Database Search


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MMsINC code: MMs03071376

Type: Neutral
Formula: C₂₀H₁₉NO₃

SMILES:

O(C)c1ccc(cc1-c1nc2c(cccc2CC)c(c1)C(O)=O)C

InChI:

InChI=1/C20H19NO3/c1-4-13-6-5-7-14-15(20(22)23)11-17(21-19(13)14)16-10-12(2)8-9-18(16)24-3/h5-11H,4H2,1-3H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.336 kcal/mol

Physical Properties
Molecular Weight: 321.376 g/mol	logS: -5.53799	SlogP: 4.47939	Reactive groups: 0

Topological Properties
Globularity: 0.0301974	Sterimol/B1: 2.05944	Sterimol/B2: 2.73185	Sterimol/B3: 3.71218
Sterimol/B4: 9.91157	Sterimol/L: 14.7045

Surface and Volume Properties
Accessible surface: 540.94	Positive charged surface: 340.223	Negative charged surface: 190.722	Volume: 314.25
Hydrophobic surface: 419.529	Hydrophilic surface: 121.411

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs03071377
PUBCHEM-ZINC03756728