MMsINC Database Search


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MMsINC code: MMs00044788

Type: Neutral
Formula: C₁₆H₁₆O₄

SMILES:

O(C)c1c(OCc2ccccc2)cc(cc1OC)C=O

InChI:

InChI=1/C16H16O4/c1-18-14-8-13(10-17)9-15(16(14)19-2)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)=91.7581 kcal/mol

Physical Properties
Molecular Weight: 272.3 g/mol	logS: -3.31003	SlogP: 3.3617	Reactive groups: 1

Topological Properties
Globularity: 0.0677376	Sterimol/B1: 3.2619	Sterimol/B2: 4.02307	Sterimol/B3: 4.26958
Sterimol/B4: 6.54593	Sterimol/L: 15.4443

Surface and Volume Properties
Accessible surface: 526.698	Positive charged surface: 371.523	Negative charged surface: 155.175	Volume: 265.375
Hydrophobic surface: 444.15	Hydrophilic surface: 82.548

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.