MMsINC Database Search


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MMsINC code: MMs02309099

Type: Neutral
Formula: C₁₇H₁₉NO₃

SMILES:

Oc1cc(ccc1O)C(=O)CNC(Cc1ccccc1)C

InChI:

InChI=1/C17H19NO3/c1-12(9-13-5-3-2-4-6-13)18-11-17(21)14-7-8-15(19)16(20)10-14/h2-8,10,12,18-20H,9,11H2,1H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.8731 kcal/mol

Physical Properties
Molecular Weight: 285.343 g/mol	logS: -2.88941	SlogP: 2.50127	Reactive groups: 0

Topological Properties
Globularity: 0.111184	Sterimol/B1: 1.99402	Sterimol/B2: 3.40594	Sterimol/B3: 4.24525
Sterimol/B4: 8.68121	Sterimol/L: 14.5681

Surface and Volume Properties
Accessible surface: 544.688	Positive charged surface: 328.24	Negative charged surface: 216.448	Volume: 284.5
Hydrophobic surface: 390.287	Hydrophilic surface: 154.401

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules

MMs02309100
NCID-ZINC01673161