MMsINC Database Search


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MMsINC code: MMs01397439

Type: Neutral
Formula: C₁₈H₁₉NO₃

SMILES:

O1c2cc(ccc2OC1)C(=O)N(Cc1ccc(cc1)CC)C

InChI:

InChI=1/C18H19NO3/c1-3-13-4-6-14(7-5-13)11-19(2)18(20)15-8-9-16-17(10-15)22-12-21-16/h4-10H,3,11-12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.8766 kcal/mol

Physical Properties
Molecular Weight: 297.354 g/mol	logS: -4.13716	SlogP: 3.51627	Reactive groups: 0

Topological Properties
Globularity: 0.0630337	Sterimol/B1: 3.20784	Sterimol/B2: 3.23877	Sterimol/B3: 4.0267
Sterimol/B4: 5.62444	Sterimol/L: 17.0824

Surface and Volume Properties
Accessible surface: 543.984	Positive charged surface: 366.599	Negative charged surface: 177.386	Volume: 296
Hydrophobic surface: 432.931	Hydrophilic surface: 111.053

Pharmacophoric Properties
Hydrogen bond donors: 0	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.