MMsINC Database Search


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MMsINC code: MMs03227652

Type: Neutral
Formula: C₂₁H₃₄O

SMILES:

O=C1C2C(C3CCC(CC)C3(C1)C)CCC1CCCCC12C

InChI:

InChI=1/C21H34O/c1-4-14-9-11-17-16-10-8-15-7-5-6-12-20(15,2)19(16)18(22)13-21(14,17)3/h14-17,19H,4-13H2,1-3H3/t14-,15+,16+,17-,19-,20-,21+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.565 kcal/mol

Physical Properties
Molecular Weight: 302.502 g/mol	logS: -7.86206	SlogP: 5.6244	Reactive groups: 0

Topological Properties
Globularity: 0.11319	Sterimol/B1: 3.35132	Sterimol/B2: 3.75948	Sterimol/B3: 4.03748
Sterimol/B4: 5.13561	Sterimol/L: 15.5017

Surface and Volume Properties
Accessible surface: 516.261	Positive charged surface: 393.011	Negative charged surface: 123.25	Volume: 326.125
Hydrophobic surface: 441.254	Hydrophilic surface: 75.007

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.