MMsINC Database Search


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MMsINC code: MMs00804456

Type: Neutral
Formula: C₁₆H₁₄O₄

SMILES:

O(C(=O)C)c1ccccc1C(Oc1cc(ccc1)C)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.9254 kcal/mol

Physical Properties
Molecular Weight: 270.284 g/mol	logS: -4.32638	SlogP: 3.13952	Reactive groups: 0

Topological Properties
Globularity: 0.132407	Sterimol/B1: 2.33452	Sterimol/B2: 5.33605	Sterimol/B3: 5.44486
Sterimol/B4: 6.06308	Sterimol/L: 13.9968

Surface and Volume Properties
Accessible surface: 515.964	Positive charged surface: 293.701	Negative charged surface: 222.264	Volume: 260.375
Hydrophobic surface: 464.957	Hydrophilic surface: 51.007

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.