MMsINC Database Search


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MMsINC code: MMs00752316

Type: Ionized
Formula: C₁₄H₁₅O₄-

SMILES:

O(C(=O)CCCC(=O)[O-])C\C=C\c1ccccc1

InChI:

InChI=1/C14H16O4/c15-13(16)9-4-10-14(17)18-11-5-8-12-6-2-1-3-7-12/h1-3,5-8H,4,9-11H2,(H,15,16)/p-1/b8-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.6856 kcal/mol

Physical Properties
Molecular Weight: 247.27 g/mol	logS: -2.49433	SlogP: 1.1632	Reactive groups: 1

Topological Properties
Globularity: 0.0171966	Sterimol/B1: 2.61044	Sterimol/B2: 2.98809	Sterimol/B3: 3.27579
Sterimol/B4: 4.92644	Sterimol/L: 18.3013

Surface and Volume Properties
Accessible surface: 521.083	Positive charged surface: 302.136	Negative charged surface: 218.947	Volume: 242.5
Hydrophobic surface: 365.903	Hydrophilic surface: 155.18

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:

MMs00752315
CHEMBRIDGE-ZINC03105965