MMsINC Database Search


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MMsINC code: MMs00613722

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.2721 kcal/mol

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

Topological Properties
Globularity: 0.0862853	Sterimol/B1: 2.44536	Sterimol/B2: 3.28369	Sterimol/B3: 4.56907
Sterimol/B4: 6.94164	Sterimol/L: 16.7531

Surface and Volume Properties
Accessible surface: 551.071	Positive charged surface: 355.89	Negative charged surface: 195.181	Volume: 286
Hydrophobic surface: 445.323	Hydrophilic surface: 105.748

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.