MMsINC Database Search


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MMsINC code: MMs02357069

Type: Ionized
Formula: C₁₄H₁₅O₄-

SMILES:

O(CC)C(=O)/C(=C(\C)/c1ccccc1)/CC(=O)[O-]

InChI:

InChI=1/C14H16O4/c1-3-18-14(17)12(9-13(15)16)10(2)11-7-5-4-6-8-11/h4-8H,3,9H2,1-2H3,(H,15,16)/p-1/b12-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.7347 kcal/mol

Physical Properties
Molecular Weight: 247.27 g/mol	logS: -3.07784	SlogP: 1.1632	Reactive groups: 0

Topological Properties
Globularity: 0.194979	Sterimol/B1: 2.36735	Sterimol/B2: 3.19256	Sterimol/B3: 3.97428
Sterimol/B4: 8.08119	Sterimol/L: 11.4241

Surface and Volume Properties
Accessible surface: 482.403	Positive charged surface: 279.549	Negative charged surface: 202.853	Volume: 244.25
Hydrophobic surface: 356.237	Hydrophilic surface: 126.166

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:

MMs02357068
NCID-ZINC01734794