MMsINC Database Search


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MMsINC code: MMs00990807

Type: Neutral
Formula: C₂₁H₁₉NO₃

SMILES:

o1c2cc(n(c2c2c1cccc2)Cc1cc(ccc1C)C)C(OC)=O

InChI:

InChI=1/C21H19NO3/c1-13-8-9-14(2)15(10-13)12-22-17(21(23)24-3)11-19-20(22)16-6-4-5-7-18(16)25-19/h4-11H,12H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.2514 kcal/mol

Physical Properties
Molecular Weight: 333.387 g/mol	logS: -6.23331	SlogP: 5.10564	Reactive groups: 0

Topological Properties
Globularity: 0.237627	Sterimol/B1: 2.25699	Sterimol/B2: 4.17682	Sterimol/B3: 6.65188
Sterimol/B4: 7.14324	Sterimol/L: 14.0187

Surface and Volume Properties
Accessible surface: 563.68	Positive charged surface: 342.885	Negative charged surface: 220.795	Volume: 327
Hydrophobic surface: 507.498	Hydrophilic surface: 56.182

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.