MMsINC Database Search


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MMsINC code: MMs00888156

Type: Neutral
Formula: C₁₉H₁₉NO₃

SMILES:

O(C)c1ccc(cc1)CN1C(=O)C(CC1=O)Cc1ccccc1

InChI:

InChI=1/C19H19NO3/c1-23-17-9-7-15(8-10-17)13-20-18(21)12-16(19(20)22)11-14-5-3-2-4-6-14/h2-10,16H,11-13H2,1H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.9718 kcal/mol

Physical Properties
Molecular Weight: 309.365 g/mol	logS: -3.47932	SlogP: 3.07937	Reactive groups: 0

Topological Properties
Globularity: 0.0954534	Sterimol/B1: 2.4471	Sterimol/B2: 3.63444	Sterimol/B3: 5.16775
Sterimol/B4: 6.05928	Sterimol/L: 16.0636

Surface and Volume Properties
Accessible surface: 563.653	Positive charged surface: 367.09	Negative charged surface: 196.563	Volume: 305.25
Hydrophobic surface: 497.943	Hydrophilic surface: 65.71

Pharmacophoric Properties
Hydrogen bond donors: 0	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.