MMsINC Database Search


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MMsINC code: MMs00801397

Type: Neutral
Formula: C₂₀H₁₉NO₃

SMILES:

O(C(=O)c1c2c(n(c1)C(=O)C(CC)c1ccccc1)cccc2)C

InChI:

InChI=1/C20H19NO3/c1-3-15(14-9-5-4-6-10-14)19(22)21-13-17(20(23)24-2)16-11-7-8-12-18(16)21/h4-13,15H,3H2,1-2H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.865 kcal/mol

Physical Properties
Molecular Weight: 321.376 g/mol	logS: -4.88419	SlogP: 4.2619	Reactive groups: 0

Topological Properties
Globularity: 0.110461	Sterimol/B1: 2.50306	Sterimol/B2: 4.234	Sterimol/B3: 6.07972
Sterimol/B4: 8.12529	Sterimol/L: 14.9822

Surface and Volume Properties
Accessible surface: 570.567	Positive charged surface: 342.682	Negative charged surface: 222.165	Volume: 315.75
Hydrophobic surface: 495.086	Hydrophilic surface: 75.481

Pharmacophoric Properties
Hydrogen bond donors: 0	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.