MMsINC Database Search


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MMsINC code: MMs03287047

Type: Neutral
Formula: C₂₀H₃₂O₂

SMILES:

O1C=C(C2C(O)C(CCC2(C=C1)C)C(CCC=C(C)C)C)C

InChI:

InChI=1/C20H32O2/c1-14(2)7-6-8-15(3)17-9-10-20(5)11-12-22-13-16(4)18(20)19(17)21/h7,11-13,15,17-19,21H,6,8-10H2,1-5H3/t15-,17+,18+,19-,20+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=138.441 kcal/mol

Physical Properties
Molecular Weight: 304.474 g/mol	logS: -4.21011	SlogP: 5.21	Reactive groups: 0

Topological Properties
Globularity: 0.149199	Sterimol/B1: 2.18998	Sterimol/B2: 3.91454	Sterimol/B3: 4.72589
Sterimol/B4: 7.00001	Sterimol/L: 16.1132

Surface and Volume Properties
Accessible surface: 561.015	Positive charged surface: 384.357	Negative charged surface: 176.657	Volume: 331.375
Hydrophobic surface: 480.021	Hydrophilic surface: 80.994

Pharmacophoric Properties
Hydrogen bond donors: 1	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.