MMsINC Database Search


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MMsINC code: MMs02372533

Type: Neutral
Formula: C₁₆H₁₄O₄

SMILES:

Oc1ccc(O)cc1\C=C\c1ccc(cc1)C(OC)=O

InChI:

InChI=1/C16H14O4/c1-20-16(19)12-5-2-11(3-6-12)4-7-13-10-14(17)8-9-15(13)18/h2-10,17-18H,1H3/b7-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.1571 kcal/mol

Physical Properties
Molecular Weight: 270.284 g/mol	logS: -3.60344	SlogP: 3.0548	Reactive groups: 0

Topological Properties
Globularity: 0.00432967	Sterimol/B1: 2.34384	Sterimol/B2: 2.40304	Sterimol/B3: 3.69737
Sterimol/B4: 5.04649	Sterimol/L: 17.2734

Surface and Volume Properties
Accessible surface: 520.079	Positive charged surface: 313.431	Negative charged surface: 206.648	Volume: 258.625
Hydrophobic surface: 383.635	Hydrophilic surface: 136.444

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: no related molecules available.