MMsINC Database Search


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MMsINC code: MMs03226270

Type: Neutral
Formula: C₂₁H₃₂O

SMILES:

O=C1CCC2(C(=CCC3C2CCC2(C3CCC2)C)C1(C)C)C

InChI:

InChI=1/C21H32O/c1-19(2)17-8-7-14-15-6-5-11-20(15,3)12-9-16(14)21(17,4)13-10-18(19)22/h8,14-16H,5-7,9-13H2,1-4H3/t14-,15-,16+,20-,21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.868 kcal/mol

Physical Properties
Molecular Weight: 300.486 g/mol	logS: -6.83277	SlogP: 5.5445	Reactive groups: 0

Topological Properties
Globularity: 0.210581	Sterimol/B1: 2.41622	Sterimol/B2: 3.8296	Sterimol/B3: 4.37377
Sterimol/B4: 6.30798	Sterimol/L: 13.0377

Surface and Volume Properties
Accessible surface: 499.418	Positive charged surface: 356.77	Negative charged surface: 142.648	Volume: 323
Hydrophobic surface: 409.836	Hydrophilic surface: 89.582

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 5

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.