MMsINC Database Search


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MMsINC code: MMs01445587

Type: Neutral
Formula: C₁₉H₂₁NO₃

SMILES:

O(C(=O)c1cc(C)c(cc1)C)C(C(=O)Nc1ccc(cc1)C)C

InChI:

InChI=1/C19H21NO3/c1-12-5-9-17(10-6-12)20-18(21)15(4)23-19(22)16-8-7-13(2)14(3)11-16/h5-11,15H,1-4H3,(H,20,21)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.9964 kcal/mol

Physical Properties
Molecular Weight: 311.381 g/mol	logS: -5.51201	SlogP: 3.79586	Reactive groups: 0

Topological Properties
Globularity: 0.0310896	Sterimol/B1: 2.52873	Sterimol/B2: 3.33764	Sterimol/B3: 3.81119
Sterimol/B4: 6.81535	Sterimol/L: 18.5113

Surface and Volume Properties
Accessible surface: 605.047	Positive charged surface: 357.441	Negative charged surface: 247.606	Volume: 315.25
Hydrophobic surface: 517.245	Hydrophilic surface: 87.802

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.