MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00484828

Type: Neutral
Formula: C₁₆H₁₇NO₃

SMILES:

Oc1ccc(cc1)CC(N)C(OCc1ccccc1)=O

InChI:

InChI=1/C16H17NO3/c17-15(10-12-6-8-14(18)9-7-12)16(19)20-11-13-4-2-1-3-5-13/h1-9,15,18H,10-11,17H2/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.5137 kcal/mol

Physical Properties
Molecular Weight: 271.316 g/mol	logS: -2.92539	SlogP: 2.27177	Reactive groups: 0

Topological Properties
Globularity: 0.0615252	Sterimol/B1: 2.81054	Sterimol/B2: 3.5108	Sterimol/B3: 3.72715
Sterimol/B4: 6.24284	Sterimol/L: 16.2515

Surface and Volume Properties
Accessible surface: 539.032	Positive charged surface: 325.977	Negative charged surface: 213.055	Volume: 267.75
Hydrophobic surface: 403.265	Hydrophilic surface: 135.767

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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: no related molecules available.