MMsINC Database Search


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MMsINC code: MMs02898775

Type: Neutral
Formula: C₁₆H₁₄O₄

SMILES:

o1c(-c2ccccc2)c(cc1\C=C\C(OC)=O)C(=O)C

InChI:

InChI=1/C16H14O4/c1-11(17)14-10-13(8-9-15(18)19-2)20-16(14)12-6-4-3-5-7-12/h3-10H,1-2H3/b9-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.5184 kcal/mol

Physical Properties
Molecular Weight: 270.284 g/mol	logS: -4.73145	SlogP: 3.3354	Reactive groups: 0

Topological Properties
Globularity: 0.0344563	Sterimol/B1: 1.969	Sterimol/B2: 2.80393	Sterimol/B3: 3.3704
Sterimol/B4: 8.9798	Sterimol/L: 15.2121

Surface and Volume Properties
Accessible surface: 526.599	Positive charged surface: 319.503	Negative charged surface: 207.097	Volume: 262.25
Hydrophobic surface: 450.875	Hydrophilic surface: 75.724

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: no related molecules available.