MMsINC Database Search


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MMsINC code: MMs02364553

Type: Ionized
Formula: C₁₄H₁₅O₃-

SMILES:

O=C1CCCC1(CCC(=O)[O-])c1ccccc1

InChI:

InChI=1/C14H16O3/c15-12-7-4-9-14(12,10-8-13(16)17)11-5-2-1-3-6-11/h1-3,5-6H,4,7-10H2,(H,16,17)/p-1/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.9577 kcal/mol

Physical Properties
Molecular Weight: 231.271 g/mol	logS: -2.27466	SlogP: 1.2075	Reactive groups: 0

Topological Properties
Globularity: 0.309298	Sterimol/B1: 3.60615	Sterimol/B2: 3.84896	Sterimol/B3: 4.09932
Sterimol/B4: 6.853	Sterimol/L: 11.1473

Surface and Volume Properties
Accessible surface: 437.315	Positive charged surface: 245.252	Negative charged surface: 192.062	Volume: 228.75
Hydrophobic surface: 318.27	Hydrophilic surface: 119.045

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

MMs02364552
NCID-ZINC01755863