MMsINC Database Search


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MMsINC code: MMs01332983

Type: Neutral
Formula: C₂₄H₃₇NO₃

SMILES:

O(C(=O)c1cc(cc(c1)C(C)(C)C)C(C)(C)C)CC(=O)N1CCCCC1CC

InChI:

InChI=1/C24H37NO3/c1-8-20-11-9-10-12-25(20)21(26)16-28-22(27)17-13-18(23(2,3)4)15-19(14-17)24(5,6)7/h13-15,20H,8-12,16H2,1-7H3/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.979 kcal/mol

Physical Properties
Molecular Weight: 387.564 g/mol	logS: -7.15548	SlogP: 5.2295	Reactive groups: 0

Topological Properties
Globularity: 0.0399126	Sterimol/B1: 3.19469	Sterimol/B2: 3.61379	Sterimol/B3: 3.69271
Sterimol/B4: 8.1523	Sterimol/L: 17.7463

Surface and Volume Properties
Accessible surface: 710.695	Positive charged surface: 511.226	Negative charged surface: 199.469	Volume: 414.875
Hydrophobic surface: 531.305	Hydrophilic surface: 179.39

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.