MMsINC Database Search


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MMsINC code: MMs03152764

Type: Neutral
Formula: C₁₉H₁₉NO₃

SMILES:

O(c1cc(ccc1)C)c1cc2cc(n(c2cc1)C)C(OCC)=O

InChI:

InChI=1/C19H19NO3/c1-4-22-19(21)18-12-14-11-16(8-9-17(14)20(18)3)23-15-7-5-6-13(2)10-15/h5-12H,4H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.6368 kcal/mol

Physical Properties
Molecular Weight: 309.365 g/mol	logS: -4.68728	SlogP: 4.81492	Reactive groups: 0

Topological Properties
Globularity: 0.037027	Sterimol/B1: 3.30425	Sterimol/B2: 3.56463	Sterimol/B3: 3.618
Sterimol/B4: 5.13463	Sterimol/L: 19.285

Surface and Volume Properties
Accessible surface: 586.974	Positive charged surface: 366.198	Negative charged surface: 216.384	Volume: 309.625
Hydrophobic surface: 519.42	Hydrophilic surface: 67.554

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.