MMsINC Database Search


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MMsINC code: MMs02302122

Type: Neutral
Formula: C₁₆H₁₉NO₃

SMILES:

O(C)c1ccc(cc1)C(N)C(O)c1ccc(OC)cc1

InChI:

InChI=1/C16H19NO3/c1-19-13-7-3-11(4-8-13)15(17)16(18)12-5-9-14(20-2)10-6-12/h3-10,15-16,18H,17H2,1-2H3/t15-,16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.131 kcal/mol

Physical Properties
Molecular Weight: 273.332 g/mol	logS: -2.71592	SlogP: 2.6282	Reactive groups: 0

Topological Properties
Globularity: 0.0345255	Sterimol/B1: 2.25276	Sterimol/B2: 2.88059	Sterimol/B3: 4.02385
Sterimol/B4: 5.06144	Sterimol/L: 18.1227

Surface and Volume Properties
Accessible surface: 523.493	Positive charged surface: 368.214	Negative charged surface: 155.279	Volume: 271.75
Hydrophobic surface: 435.375	Hydrophilic surface: 88.118

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.