MMsINC Database Search


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MMsINC code: MMs02277002

Type: Ionized
Formula: C₁₅H₁₇O₃-

SMILES:

O=C1CCCC(C1CCC(=O)[O-])c1ccccc1

InChI:

InChI=1/C15H18O3/c16-14-8-4-7-12(11-5-2-1-3-6-11)13(14)9-10-15(17)18/h1-3,5-6,12-13H,4,7-10H2,(H,17,18)/p-1/t12-,13+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.9935 kcal/mol

Physical Properties
Molecular Weight: 245.298 g/mol	logS: -2.47003	SlogP: 1.6695	Reactive groups: 0

Topological Properties
Globularity: 0.24638	Sterimol/B1: 3.60025	Sterimol/B2: 4.02843	Sterimol/B3: 5.2147
Sterimol/B4: 5.94296	Sterimol/L: 11.8143

Surface and Volume Properties
Accessible surface: 468.923	Positive charged surface: 266.627	Negative charged surface: 202.296	Volume: 246.375
Hydrophobic surface: 335.677	Hydrophilic surface: 133.246

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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

search links for this molecule:

Parent related molecule:

MMs02277001
NCID-ZINC01632474