MMsINC Database Search


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MMsINC code: MMs00622180

Type: Neutral
Formula: C₁₈H₂₁NO₃

SMILES:

O(C(C(=O)Nc1cc(ccc1C)C)C)c1ccccc1OC

InChI:

InChI=1/C18H21NO3/c1-12-9-10-13(2)15(11-12)19-18(20)14(3)22-17-8-6-5-7-16(17)21-4/h5-11,14H,1-4H3,(H,19,20)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.82 kcal/mol

Physical Properties
Molecular Weight: 299.37 g/mol	logS: -4.44367	SlogP: 3.71804	Reactive groups: 0

Topological Properties
Globularity: 0.0566131	Sterimol/B1: 1.99643	Sterimol/B2: 2.99744	Sterimol/B3: 4.4063
Sterimol/B4: 7.71705	Sterimol/L: 15.5719

Surface and Volume Properties
Accessible surface: 578.47	Positive charged surface: 374.397	Negative charged surface: 204.073	Volume: 302
Hydrophobic surface: 515.554	Hydrophilic surface: 62.916

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.