MMsINC Database Search


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MMsINC code: MMs03272389

Type: Neutral
Formula: C₂₁H₃₆O

SMILES:

O(C(CCCC(CCCc1ccc(cc1)C(C)C)C)(C)C)C

InChI:

InChI=1/C21H36O/c1-17(2)20-14-12-19(13-15-20)11-7-9-18(3)10-8-16-21(4,5)22-6/h12-15,17-18H,7-11,16H2,1-6H3/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.1509 kcal/mol

Physical Properties
Molecular Weight: 304.518 g/mol	logS: -7.01442	SlogP: 6.36407	Reactive groups: 0

Topological Properties
Globularity: 0.0412629	Sterimol/B1: 3.15916	Sterimol/B2: 4.14761	Sterimol/B3: 4.4357
Sterimol/B4: 4.45617	Sterimol/L: 20.7571

Surface and Volume Properties
Accessible surface: 659.869	Positive charged surface: 491.024	Negative charged surface: 168.846	Volume: 360.375
Hydrophobic surface: 567.117	Hydrophilic surface: 92.752

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.