MMsINC Database Search


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MMsINC code: MMs03026663

Type: Ionized
Formula: C₁₆H₂₅O₂-

SMILES:

O=C([O-])C(CC)C=1CCC(CC=1)C1CCCCC1

InChI:

InChI=1/C16H26O2/c1-2-15(16(17)18)14-10-8-13(9-11-14)12-6-4-3-5-7-12/h10,12-13,15H,2-9,11H2,1H3,(H,17,18)/p-1/t13-,15+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.8294 kcal/mol

Physical Properties
Molecular Weight: 249.374 g/mol	logS: -5.52045	SlogP: 3.0693	Reactive groups: 0

Topological Properties
Globularity: 0.0691041	Sterimol/B1: 2.43629	Sterimol/B2: 3.7119	Sterimol/B3: 3.84096
Sterimol/B4: 5.35617	Sterimol/L: 15.5813

Surface and Volume Properties
Accessible surface: 501.604	Positive charged surface: 365.646	Negative charged surface: 135.958	Volume: 271.75
Hydrophobic surface: 398.73	Hydrophilic surface: 102.874

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 2	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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Parent related molecule:

MMs03026662
PUBCHEM-ZINC03628516