MMsINC Database Search


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MMsINC code: MMs00964807

Type: Neutral
Formula: C₂₂H₂₇NO₃

SMILES:

O=C1CC(Cc2[nH]c(C(OC(CC)C)=O)c(c12)C)c1ccc(cc1)CC

InChI:

InChI=1/C22H27NO3/c1-5-13(3)26-22(25)21-14(4)20-18(23-21)11-17(12-19(20)24)16-9-7-15(6-2)8-10-16/h7-10,13,17,23H,5-6,11-12H2,1-4H3/t13-,17+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.7972 kcal/mol

Physical Properties
Molecular Weight: 353.462 g/mol	logS: -4.5961	SlogP: 4.75346	Reactive groups: 0

Topological Properties
Globularity: 0.051599	Sterimol/B1: 3.62431	Sterimol/B2: 4.1981	Sterimol/B3: 4.20948
Sterimol/B4: 6.15	Sterimol/L: 19.7864

Surface and Volume Properties
Accessible surface: 659.544	Positive charged surface: 438.3	Negative charged surface: 221.245	Volume: 363.375
Hydrophobic surface: 504.936	Hydrophilic surface: 154.608

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.