MMsINC Database Search


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MMsINC code: MMs00752315

Type: Neutral
Formula: C₁₄H₁₆O₄

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)/b8-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.7576 kcal/mol

Physical Properties
Molecular Weight: 248.278 g/mol	logS: -2.23388	SlogP: 2.4979	Reactive groups: 1

Topological Properties
Globularity: 0.0204995	Sterimol/B1: 2.62676	Sterimol/B2: 3.2574	Sterimol/B3: 3.654
Sterimol/B4: 4.42212	Sterimol/L: 19.1196

Surface and Volume Properties
Accessible surface: 526.156	Positive charged surface: 315.796	Negative charged surface: 210.36	Volume: 244.75
Hydrophobic surface: 367.235	Hydrophilic surface: 158.921

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	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

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Ions/Tautomers related molecules

MMs00752316
CHEMBRIDGE-ZINC03105965