MMsINC Database Search


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MMsINC code: MMs00613720

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)=59.5097 kcal/mol

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

Topological Properties
Globularity: 0.0668119	Sterimol/B1: 2.67322	Sterimol/B2: 3.5652	Sterimol/B3: 3.97945
Sterimol/B4: 5.91904	Sterimol/L: 17.5815

Surface and Volume Properties
Accessible surface: 567.925	Positive charged surface: 345.662	Negative charged surface: 222.263	Volume: 287.125
Hydrophobic surface: 442.392	Hydrophilic surface: 125.533

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.