MMsINC Database Search


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MMsINC code: MMs02265603

Type: Neutral
Formula: C₁₉H₁₉NO₃

SMILES:

O1CC(N2C1(CCC2=O)c1ccccc1)C(O)c1ccccc1

InChI:

InChI=1/C19H19NO3/c21-17-11-12-19(15-9-5-2-6-10-15)20(17)16(13-23-19)18(22)14-7-3-1-4-8-14/h1-10,16,18,22H,11-13H2/t16-,18+,19+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.2813 kcal/mol

Physical Properties
Molecular Weight: 309.365 g/mol	logS: -3.57035	SlogP: 3.0012	Reactive groups: 0

Topological Properties
Globularity: 0.334411	Sterimol/B1: 3.43526	Sterimol/B2: 4.11686	Sterimol/B3: 5.38162
Sterimol/B4: 6.14615	Sterimol/L: 13.3476

Surface and Volume Properties
Accessible surface: 500.834	Positive charged surface: 306.563	Negative charged surface: 194.271	Volume: 299.125
Hydrophobic surface: 431.884	Hydrophilic surface: 68.95

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

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.