MMsINC Database Search


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MMsINC code: MMs02672483

Type: Ionized
Formula: C₁₅H₁₅O₃-

SMILES:

O(C)c1cc2c(cc1)c(ccc2)CCCC(=O)[O-]

InChI:

InChI=1/C15H16O3/c1-18-13-8-9-14-11(5-3-7-15(16)17)4-2-6-12(14)10-13/h2,4,6,8-10H,3,5,7H2,1H3,(H,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.2954 kcal/mol

Physical Properties
Molecular Weight: 243.282 g/mol	logS: -4.0016	SlogP: 1.92097	Reactive groups: 0

Topological Properties
Globularity: 0.0575766	Sterimol/B1: 2.38829	Sterimol/B2: 3.25906	Sterimol/B3: 3.79533
Sterimol/B4: 7.99615	Sterimol/L: 14.7024

Surface and Volume Properties
Accessible surface: 481.824	Positive charged surface: 285.712	Negative charged surface: 184.171	Volume: 244
Hydrophobic surface: 375.325	Hydrophilic surface: 106.499

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

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:

MMs02672482
PUBCHEM-ZINC00393198