MMsINC Database Search


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MMsINC code: MMs03463993

Type: Neutral
Formula: C₂₁H₃₂O

SMILES:

O=C1CCC2(C3C(C4CCC(C)(C)C4(CC3)C)CCC2=C1)C

InChI:

InChI=1/C21H32O/c1-19(2)10-8-18-16-6-5-14-13-15(22)7-11-20(14,3)17(16)9-12-21(18,19)4/h13,16-18H,5-12H2,1-4H3/t16-,17+,18-,20-,21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=163.584 kcal/mol

Physical Properties
Molecular Weight: 300.486 g/mol	logS: -8.09297	SlogP: 5.5445	Reactive groups: 1

Topological Properties
Globularity: 0.146025	Sterimol/B1: 2.27647	Sterimol/B2: 3.22211	Sterimol/B3: 5.24751
Sterimol/B4: 5.409	Sterimol/L: 14.7281

Surface and Volume Properties
Accessible surface: 504.231	Positive charged surface: 354.031	Negative charged surface: 150.2	Volume: 320
Hydrophobic surface: 402.778	Hydrophilic surface: 101.453

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.