MMsINC Database Search


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MMsINC code: MMs01524862

Type: Neutral
Formula: C₂₀H₁₉NO₃

SMILES:

O(CC(Oc1c2nc(ccc2ccc1)C)=O)c1cc(ccc1C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.526 kcal/mol

Physical Properties
Molecular Weight: 321.376 g/mol	logS: -5.11208	SlogP: 4.14446	Reactive groups: 0

Topological Properties
Globularity: 0.119708	Sterimol/B1: 2.22727	Sterimol/B2: 5.37349	Sterimol/B3: 5.60464
Sterimol/B4: 7.52296	Sterimol/L: 16.5948

Surface and Volume Properties
Accessible surface: 605.014	Positive charged surface: 365.871	Negative charged surface: 234.528	Volume: 318.125
Hydrophobic surface: 563.088	Hydrophilic surface: 41.926

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.