MMsINC Database Search


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MMsINC code: MMs03400126

Type: Neutral
Formula: C₂₁H₃₂O₃

SMILES:

O1c2c(C3C(CCC(C3)CO)C1(C)C)c(O)cc(c2)CCCCC

InChI:

InChI=1/C21H32O3/c1-4-5-6-7-14-11-18(23)20-16-10-15(13-22)8-9-17(16)21(2,3)24-19(20)12-14/h11-12,15-17,22-23H,4-10,13H2,1-3H3/t15-,16-,17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.7496 kcal/mol

Physical Properties
Molecular Weight: 332.484 g/mol	logS: -5.02523	SlogP: 4.78807	Reactive groups: 0

Topological Properties
Globularity: 0.0726558	Sterimol/B1: 2.56024	Sterimol/B2: 4.65829	Sterimol/B3: 4.67924
Sterimol/B4: 6.30817	Sterimol/L: 17.7978

Surface and Volume Properties
Accessible surface: 618.75	Positive charged surface: 468.636	Negative charged surface: 150.114	Volume: 349.875
Hydrophobic surface: 470.462	Hydrophilic surface: 148.288

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.