MMsINC Database Search


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MMsINC code: MMs00622680

Type: Neutral
Formula: C₁₉H₁₉NO₃

SMILES:

O(C(=O)c1ccccc1NC(=O)\C=C\c1ccc(cc1)C)CC

InChI:

InChI=1/C19H19NO3/c1-3-23-19(22)16-6-4-5-7-17(16)20-18(21)13-12-15-10-8-14(2)9-11-15/h4-13H,3H2,1-2H3,(H,20,21)/b13-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.6841 kcal/mol

Physical Properties
Molecular Weight: 309.365 g/mol	logS: -5.04355	SlogP: 3.82362	Reactive groups: 0

Topological Properties
Globularity: 0.0188894	Sterimol/B1: 2.46447	Sterimol/B2: 2.57184	Sterimol/B3: 3.17824
Sterimol/B4: 9.4885	Sterimol/L: 17.9116

Surface and Volume Properties
Accessible surface: 612.269	Positive charged surface: 362.79	Negative charged surface: 249.48	Volume: 308.375
Hydrophobic surface: 522.376	Hydrophilic surface: 89.893

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