MMsINC Database Search


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MMsINC code: MMs02270534

Type: Ionized
Formula: C₁₄H₁₅O₄-

SMILES:

O(C)c1ccc(cc1)C(=O)C1CC(CC1)C(=O)[O-]

InChI:

InChI=1/C14H16O4/c1-18-12-6-4-9(5-7-12)13(15)10-2-3-11(8-10)14(16)17/h4-7,10-11H,2-3,8H2,1H3,(H,16,17)/p-1/t10-,11+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.9005 kcal/mol

Physical Properties
Molecular Weight: 247.27 g/mol	logS: -2.26357	SlogP: 1.0441	Reactive groups: 0

Topological Properties
Globularity: 0.053064	Sterimol/B1: 2.4584	Sterimol/B2: 3.19549	Sterimol/B3: 3.40598
Sterimol/B4: 5.35346	Sterimol/L: 15.9332

Surface and Volume Properties
Accessible surface: 468.852	Positive charged surface: 299.194	Negative charged surface: 169.658	Volume: 237
Hydrophobic surface: 345.224	Hydrophilic surface: 123.628

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

MMs02270533
NCID-ZINC01623018