MMsINC Database Search


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MMsINC code: MMs03913904

Type: Ionized
Formula: C₁₄H₁₉O₂-

SMILES:

O=C([O-])C(CCCCC)c1ccccc1C

InChI:

InChI=1/C14H20O2/c1-3-4-5-10-13(14(15)16)12-9-7-6-8-11(12)2/h6-9,13H,3-5,10H2,1-2H3,(H,15,16)/p-1/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.5418 kcal/mol

Physical Properties
Molecular Weight: 219.304 g/mol	logS: -4.41277	SlogP: 2.40882	Reactive groups: 0

Topological Properties
Globularity: 0.110307	Sterimol/B1: 2.55064	Sterimol/B2: 4.29186	Sterimol/B3: 4.51725
Sterimol/B4: 5.74265	Sterimol/L: 14.7781

Surface and Volume Properties
Accessible surface: 474.268	Positive charged surface: 290.037	Negative charged surface: 184.231	Volume: 238.625
Hydrophobic surface: 382.802	Hydrophilic surface: 91.466

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

search links for this molecule:

Parent related molecule:

MMs03913903
SIAL-ZINC02159887