MMsINC Database Search


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MMsINC code: MMs03202849

Type: Neutral
Formula: C₁₃H₂₂O₂

SMILES:

O=C(C(C(=O)CC)C)C(CC=C(C)C)C

InChI:

InChI=1/C13H22O2/c1-6-12(14)11(5)13(15)10(4)8-7-9(2)3/h7,10-11H,6,8H2,1-5H3/t10-,11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.2266 kcal/mol

Physical Properties
Molecular Weight: 210.317 g/mol	logS: -2.2956	SlogP: 3.1631	Reactive groups: 1

Topological Properties
Globularity: 0.0803096	Sterimol/B1: 2.47633	Sterimol/B2: 3.23903	Sterimol/B3: 3.58757
Sterimol/B4: 5.4445	Sterimol/L: 15.2934

Surface and Volume Properties
Accessible surface: 477.27	Positive charged surface: 318.089	Negative charged surface: 159.182	Volume: 238.625
Hydrophobic surface: 365.806	Hydrophilic surface: 111.464

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs03202850 PUBCHEM-ZINC05114614	MMs03202852 PUBCHEM-ZINC05114614	MMs03202853 PUBCHEM-ZINC05114614
MMs03202851 PUBCHEM-ZINC05114614