MMsINC Database Search


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MMsINC code: MMs02413784

Type: Neutral
Formula: C₁₄H₁₆O₅

SMILES:

O(C)c1cc(ccc1OC)\C=C/C(=O)CCC(O)=O

InChI:

InChI=1/C14H16O5/c1-18-12-7-4-10(9-13(12)19-2)3-5-11(15)6-8-14(16)17/h3-5,7,9H,6,8H2,1-2H3,(H,16,17)/b5-3-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.6136 kcal/mol

Physical Properties
Molecular Weight: 264.277 g/mol	logS: -2.05605	SlogP: 2.1509	Reactive groups: 1

Topological Properties
Globularity: 0.0863265	Sterimol/B1: 2.23568	Sterimol/B2: 2.993	Sterimol/B3: 3.67699
Sterimol/B4: 8.03383	Sterimol/L: 14.7544

Surface and Volume Properties
Accessible surface: 506.411	Positive charged surface: 369.568	Negative charged surface: 136.843	Volume: 247.875
Hydrophobic surface: 378.725	Hydrophilic surface: 127.686

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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

MMs02413785
NCID-ZINC04896741