MMsINC Database Search


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MMsINC code: MMs00613719

Type: Neutral
Formula: C₁₈H₁₇NO₃

SMILES:

O1c2cc(ccc2OC1)CNC(=O)C1CC1c1ccccc1

InChI:

InChI=1/C18H17NO3/c20-18(15-9-14(15)13-4-2-1-3-5-13)19-10-12-6-7-16-17(8-12)22-11-21-16/h1-8,14-15H,9-11H2,(H,19,20)/t14-,15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.6314 kcal/mol

Physical Properties
Molecular Weight: 295.338 g/mol	logS: -3.29713	SlogP: 3.1016	Reactive groups: 0

Topological Properties
Globularity: 0.0876949	Sterimol/B1: 2.42068	Sterimol/B2: 3.61281	Sterimol/B3: 4.07135
Sterimol/B4: 7.07963	Sterimol/L: 16.5084

Surface and Volume Properties
Accessible surface: 550.505	Positive charged surface: 356.078	Negative charged surface: 194.427	Volume: 286.625
Hydrophobic surface: 443.307	Hydrophilic surface: 107.198

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.