MMsINC Database Search


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MMsINC code: MMs00622179

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.555 kcal/mol

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

Topological Properties
Globularity: 0.0453769	Sterimol/B1: 2.37868	Sterimol/B2: 3.10809	Sterimol/B3: 3.83229
Sterimol/B4: 7.683	Sterimol/L: 15.9791

Surface and Volume Properties
Accessible surface: 580.152	Positive charged surface: 376.927	Negative charged surface: 203.225	Volume: 303.5
Hydrophobic surface: 522.008	Hydrophilic surface: 58.144

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.