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MMsINC code: MMs03339792

Type: Ionized
Formula: C₁₄H₁₅O₄-

SMILES:

O(C)c1cc(OC)ccc1\C=C\C(=C/C(=O)[O-])\C

InChI:

InChI=1/C14H16O4/c1-10(8-14(15)16)4-5-11-6-7-12(17-2)9-13(11)18-3/h4-9H,1-3H3,(H,15,16)/p-1/b5-4+,10-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.164 kcal/mol

Physical Properties
Molecular Weight: 247.27 g/mol	logS: -3.37098	SlogP: 1.4132	Reactive groups: 0

Topological Properties
Globularity: 0.0273434	Sterimol/B1: 2.56088	Sterimol/B2: 3.58875	Sterimol/B3: 4.8508
Sterimol/B4: 5.01739	Sterimol/L: 15.8368

Surface and Volume Properties
Accessible surface: 501.393	Positive charged surface: 328.617	Negative charged surface: 172.776	Volume: 246.625
Hydrophobic surface: 385.35	Hydrophilic surface: 116.043

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

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Parent related molecule:

MMs03339791
PUBCHEM-ZINC05664858