MMsINC Database Search


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MMsINC code: MMs02555002

Type: Neutral
Formula: C₁₆H₁₆O₄

SMILES:

O(C)c1cc(ccc1OC)C(OCc1ccccc1)=O

InChI:

InChI=1/C16H16O4/c1-18-14-9-8-13(10-15(14)19-2)16(17)20-11-12-6-4-3-5-7-12/h3-10H,11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.147 kcal/mol

Physical Properties
Molecular Weight: 272.3 g/mol	logS: -3.63527	SlogP: 3.3272	Reactive groups: 0

Topological Properties
Globularity: 0.0498433	Sterimol/B1: 1.969	Sterimol/B2: 3.61743	Sterimol/B3: 3.62165
Sterimol/B4: 7.5733	Sterimol/L: 15.5137

Surface and Volume Properties
Accessible surface: 540.916	Positive charged surface: 372.189	Negative charged surface: 168.727	Volume: 268.625
Hydrophobic surface: 481.262	Hydrophilic surface: 59.654

Pharmacophoric Properties
Hydrogen bond donors: 0	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.