MMsINC Database Search


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MMsINC code: MMs03227656

Type: Neutral
Formula: C₂₁H₃₄O

SMILES:

O=C1CC2CCC3C4CCC(CC)C4(CCC3C2(CC1)C)C

InChI:

InChI=1/C21H34O/c1-4-14-6-8-18-17-7-5-15-13-16(22)9-11-21(15,3)19(17)10-12-20(14,18)2/h14-15,17-19H,4-13H2,1-3H3/t14-,15-,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)=126.987 kcal/mol

Physical Properties
Molecular Weight: 302.502 g/mol	logS: -8.17551	SlogP: 5.6244	Reactive groups: 0

Topological Properties
Globularity: 0.231046	Sterimol/B1: 2.48604	Sterimol/B2: 2.85423	Sterimol/B3: 5.87861
Sterimol/B4: 6.28422	Sterimol/L: 12.8469

Surface and Volume Properties
Accessible surface: 511.651	Positive charged surface: 366.372	Negative charged surface: 145.279	Volume: 327.625
Hydrophobic surface: 415.919	Hydrophilic surface: 95.732

Pharmacophoric Properties
Hydrogen bond donors: 0	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.