MMsINC Database Search


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MMsINC code: MMs00137327

Type: Neutral
Formula: C₁₇H₁₇NO₃

SMILES:

O1c2cc(ccc2OC1)CNC(=O)c1cc(cc(c1)C)C

InChI:

InChI=1/C17H17NO3/c1-11-5-12(2)7-14(6-11)17(19)18-9-13-3-4-15-16(8-13)21-10-20-15/h3-8H,9-10H2,1-2H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.334 kcal/mol

Physical Properties
Molecular Weight: 283.327 g/mol	logS: -4.20185	SlogP: 3.22854	Reactive groups: 0

Topological Properties
Globularity: 0.0544941	Sterimol/B1: 1.99903	Sterimol/B2: 3.69961	Sterimol/B3: 3.86067
Sterimol/B4: 7.52619	Sterimol/L: 16.8285

Surface and Volume Properties
Accessible surface: 544.667	Positive charged surface: 342.686	Negative charged surface: 201.981	Volume: 277.125
Hydrophobic surface: 444.134	Hydrophilic surface: 100.533

Pharmacophoric Properties
Hydrogen bond donors: 1	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.