MMsINC Database Search


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MMsINC code: MMs03091586

Type: Neutral
Formula: C₂₁H₃₂O₂

SMILES:

O(C(=O)C)C1CC2=CCC3C(CCC4(C3CCC4)C)C2(CC1)C

InChI:

InChI=1/C21H32O2/c1-14(22)23-16-8-12-21(3)15(13-16)6-7-17-18-5-4-10-20(18,2)11-9-19(17)21/h6,16-19H,4-5,7-13H2,1-3H3/t16-,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)=200.013 kcal/mol

Physical Properties
Molecular Weight: 316.485 g/mol	logS: -6.83326	SlogP: 5.271	Reactive groups: 0

Topological Properties
Globularity: 0.126374	Sterimol/B1: 3.12489	Sterimol/B2: 3.32083	Sterimol/B3: 4.86266
Sterimol/B4: 5.46503	Sterimol/L: 15.8912

Surface and Volume Properties
Accessible surface: 540.545	Positive charged surface: 383.05	Negative charged surface: 157.496	Volume: 329.625
Hydrophobic surface: 456.384	Hydrophilic surface: 84.161

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 6

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.