MMsINC Database Search


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MMsINC code: MMs03229981

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)=110.205 kcal/mol

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

Topological Properties
Globularity: 0.152628	Sterimol/B1: 2.50639	Sterimol/B2: 2.75872	Sterimol/B3: 4.77748
Sterimol/B4: 6.06169	Sterimol/L: 14.6772

Surface and Volume Properties
Accessible surface: 497.803	Positive charged surface: 351.266	Negative charged surface: 146.537	Volume: 312.75
Hydrophobic surface: 378.726	Hydrophilic surface: 119.077

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

MMs03229984 PUBCHEM-ZINC05275600	MMs03229982 PUBCHEM-ZINC05275600	MMs03229983 PUBCHEM-ZINC05275600
MMs03229985 PUBCHEM-ZINC05275600