MMsINC Database Search


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MMsINC code: MMs03202844

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+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.2425 kcal/mol

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

Topological Properties
Globularity: 0.0812947	Sterimol/B1: 2.44151	Sterimol/B2: 3.19569	Sterimol/B3: 3.45843
Sterimol/B4: 5.49083	Sterimol/L: 15.3268

Surface and Volume Properties
Accessible surface: 472.954	Positive charged surface: 315.844	Negative charged surface: 157.111	Volume: 239.125
Hydrophobic surface: 363.509	Hydrophilic surface: 109.445

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

MMs03202845 PUBCHEM-ZINC05114612	MMs03202847 PUBCHEM-ZINC05114612	MMs03202848 PUBCHEM-ZINC05114612
MMs03202846 PUBCHEM-ZINC05114612