MMsINC Database Search


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MMsINC code: MMs03693116

Type: Ionized
Formula: C₁₆H₂₇O₂-

SMILES:

O=C([O-])C(CCCC)C\C=C(/CCC=C(C)C)\C

InChI:

InChI=1/C16H28O2/c1-5-6-10-15(16(17)18)12-11-14(4)9-7-8-13(2)3/h8,11,15H,5-7,9-10,12H2,1-4H3,(H,17,18)/p-1/b14-11-/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.29 kcal/mol

Physical Properties
Molecular Weight: 251.39 g/mol	logS: -4.99589	SlogP: 3.6255	Reactive groups: 0

Topological Properties
Globularity: 0.0484598	Sterimol/B1: 3.68509	Sterimol/B2: 3.87495	Sterimol/B3: 3.87679
Sterimol/B4: 6.67377	Sterimol/L: 17.1926

Surface and Volume Properties
Accessible surface: 567.295	Positive charged surface: 385.162	Negative charged surface: 182.133	Volume: 293
Hydrophobic surface: 461.881	Hydrophilic surface: 105.414

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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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Parent related molecule:

MMs03693115
PUBCHEM-ZINC06379772