MMsINC Database Search


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MMsINC code: MMs03355784

Type: Neutral
Formula: C₂₂H₃₃NO₄

SMILES:

O1N=C(CC1C(OCCCC)=O)c1cc(C(C)(C)C)c(O)c(c1)C(C)(C)C

InChI:

InChI=1/C22H33NO4/c1-8-9-10-26-20(25)18-13-17(23-27-18)14-11-15(21(2,3)4)19(24)16(12-14)22(5,6)7/h11-12,18,24H,8-10,13H2,1-7H3/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.897 kcal/mol

Physical Properties
Molecular Weight: 375.509 g/mol	logS: -6.45078	SlogP: 4.8235	Reactive groups: 0

Topological Properties
Globularity: 0.0392835	Sterimol/B1: 3.63084	Sterimol/B2: 3.75095	Sterimol/B3: 4.61721
Sterimol/B4: 6.38186	Sterimol/L: 19.5457

Surface and Volume Properties
Accessible surface: 693.141	Positive charged surface: 471.405	Negative charged surface: 221.736	Volume: 389.75
Hydrophobic surface: 471.374	Hydrophilic surface: 221.767

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.