MMsINC Database Search


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MMsINC code: MMs03927562

Type: Neutral
Formula: C₂₀H₃₀O₂

SMILES:

O=C1C2(C(CC1C=O)C1C(CC2)C2(C(CC1)CCCC2)C)C

InChI:

InChI=1/C20H30O2/c1-19-9-4-3-5-14(19)6-7-15-16(19)8-10-20(2)17(15)11-13(12-21)18(20)22/h12-17H,3-11H2,1-2H3/t13-,14+,15+,16-,17+,19-,20+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.223 kcal/mol

Physical Properties
Molecular Weight: 302.458 g/mol	logS: -6.42528	SlogP: 4.4133	Reactive groups: 1

Topological Properties
Globularity: 0.147854	Sterimol/B1: 2.00166	Sterimol/B2: 4.16913	Sterimol/B3: 4.91236
Sterimol/B4: 5.41123	Sterimol/L: 14.9868

Surface and Volume Properties
Accessible surface: 498.061	Positive charged surface: 355.48	Negative charged surface: 142.581	Volume: 310.875
Hydrophobic surface: 379.405	Hydrophilic surface: 118.656

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

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Ions/Tautomers related molecules

MMs03927563 SIAL-ZINC05276434	MMs03927566 SIAL-ZINC05276434	MMs03927564 SIAL-ZINC05276434
MMs03927565 SIAL-ZINC05276434