MMsINC Database Search


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MMsINC code: MMs02693788

Type: Neutral
Formula: C₁₆H₁₄O₄

SMILES:

o1c(ccc1\C=C\C(Oc1ccc(cc1)C(=O)C)=O)C

InChI:

InChI=1/C16H14O4/c1-11-3-6-14(19-11)9-10-16(18)20-15-7-4-13(5-8-15)12(2)17/h3-10H,1-2H3/b10-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.5055 kcal/mol

Physical Properties
Molecular Weight: 270.284 g/mol	logS: -4.38199	SlogP: 3.40942	Reactive groups: 0

Topological Properties
Globularity: 0.0351967	Sterimol/B1: 2.2766	Sterimol/B2: 2.90952	Sterimol/B3: 3.84195
Sterimol/B4: 5.08792	Sterimol/L: 18.6721

Surface and Volume Properties
Accessible surface: 530.283	Positive charged surface: 285.482	Negative charged surface: 244.801	Volume: 259.125
Hydrophobic surface: 446.572	Hydrophilic surface: 83.711

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.