MMsINC Database Search


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MMsINC code: MMs03269737

Type: Neutral
Formula: C₂₁H₃₂O₂

SMILES:

O(C(=O)C1(C2CC=C3C(CCC(=C3)C(C)C)C2(CCC1)C)C)C

InChI:

InChI=1/C21H32O2/c1-14(2)15-7-9-17-16(13-15)8-10-18-20(17,3)11-6-12-21(18,4)19(22)23-5/h8,13-14,17-18H,6-7,9-12H2,1-5H3/t17-,18-,20+,21+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.59 kcal/mol

Physical Properties
Molecular Weight: 316.485 g/mol	logS: -5.97498	SlogP: 5.2946	Reactive groups: 0

Topological Properties
Globularity: 0.122398	Sterimol/B1: 2.65685	Sterimol/B2: 4.5317	Sterimol/B3: 4.73142
Sterimol/B4: 5.54909	Sterimol/L: 15.2554

Surface and Volume Properties
Accessible surface: 555.827	Positive charged surface: 415.724	Negative charged surface: 140.103	Volume: 339.125
Hydrophobic surface: 453.99	Hydrophilic surface: 101.837

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.