MMsINC Database Search


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MMsINC code: MMs00744078

Type: Neutral
Formula: C₁₈H₁₉NO₃

SMILES:

O(CC(=O)Nc1cc(ccc1)C(=O)C)c1cccc(C)c1C

InChI:

InChI=1/C18H19NO3/c1-12-6-4-9-17(13(12)2)22-11-18(21)19-16-8-5-7-15(10-16)14(3)20/h4-10H,11H2,1-3H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.638 kcal/mol

Physical Properties
Molecular Weight: 297.354 g/mol	logS: -4.37835	SlogP: 3.52354	Reactive groups: 0

Topological Properties
Globularity: 0.0197608	Sterimol/B1: 2.94496	Sterimol/B2: 3.01959	Sterimol/B3: 3.13734
Sterimol/B4: 6.18552	Sterimol/L: 17.1456

Surface and Volume Properties
Accessible surface: 569.118	Positive charged surface: 335.88	Negative charged surface: 233.238	Volume: 297.75
Hydrophobic surface: 480.083	Hydrophilic surface: 89.035

Pharmacophoric Properties
Hydrogen bond donors: 1	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.