MMsINC Database Search


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MMsINC code: MMs01240763

Type: Neutral
Formula: C₂₂H₂₅NO₃

SMILES:

O(Cc1cc(ccc1C)C)c1cc2c(n(C)c(C)c2C(OCC)=O)cc1

InChI:

InChI=1/C22H25NO3/c1-6-25-22(24)21-16(4)23(5)20-10-9-18(12-19(20)21)26-13-17-11-14(2)7-8-15(17)3/h7-12H,6,13H2,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.364 kcal/mol

Physical Properties
Molecular Weight: 351.446 g/mol	logS: -5.35724	SlogP: 5.48486	Reactive groups: 0

Topological Properties
Globularity: 0.0269133	Sterimol/B1: 2.07572	Sterimol/B2: 2.50107	Sterimol/B3: 4.87127
Sterimol/B4: 10.12	Sterimol/L: 16.504

Surface and Volume Properties
Accessible surface: 671.544	Positive charged surface: 424.914	Negative charged surface: 240.877	Volume: 364.625
Hydrophobic surface: 605.656	Hydrophilic surface: 65.888

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.