MMsINC Database Search


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MMsINC code: MMs00456730

Type: Neutral
Formula: C₂₁H₃₆O

SMILES:

OC1CCC2(C3C(CCC12C)C1(CCCCC1(CC3)C)C)C

InChI:

InChI=1/C21H36O/c1-18-10-5-6-11-19(18,2)15-8-13-21(4)17(22)9-14-20(21,3)16(15)7-12-18/h15-17,22H,5-14H2,1-4H3/t15-,16+,17+,18+,19-,20-,21+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=163.35 kcal/mol

Physical Properties
Molecular Weight: 304.518 g/mol	logS: -7.65442	SlogP: 5.5603	Reactive groups: 0

Topological Properties
Globularity: 0.231745	Sterimol/B1: 2.45626	Sterimol/B2: 2.53544	Sterimol/B3: 5.19909
Sterimol/B4: 5.85794	Sterimol/L: 13.3557

Surface and Volume Properties
Accessible surface: 487.007	Positive charged surface: 366.906	Negative charged surface: 120.101	Volume: 326.375
Hydrophobic surface: 392.522	Hydrophilic surface: 94.485

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 7

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.