MMsINC Database Search


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MMsINC code: MMs02172100

Type: Neutral
Formula: C₂₀H₂₈O₂

SMILES:

O(C)c1cc(c2C3C(C4CCC(O)C4(CC3)C)CCc2c1)C

InChI:

InChI=1/C20H28O2/c1-12-10-14(22-3)11-13-4-5-15-16(19(12)13)8-9-20(2)17(15)6-7-18(20)21/h10-11,15-18,21H,4-9H2,1-3H3/t15-,16+,17-,18+,20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.147 kcal/mol

Physical Properties
Molecular Weight: 300.442 g/mol	logS: -5.10464	SlogP: 4.22059	Reactive groups: 0

Topological Properties
Globularity: 0.0853584	Sterimol/B1: 2.0674	Sterimol/B2: 2.8943	Sterimol/B3: 4.14137
Sterimol/B4: 7.08072	Sterimol/L: 15.6095

Surface and Volume Properties
Accessible surface: 520.962	Positive charged surface: 394.973	Negative charged surface: 125.989	Volume: 312.625
Hydrophobic surface: 455.971	Hydrophilic surface: 64.991

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.