MMsINC Database Search


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MMsINC code: MMs01877777

Type: Neutral
Formula: C₁₆H₁₆O₄

SMILES:

O(CC(=O)c1ccc(O)cc1O)c1ccc(cc1)CC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.6642 kcal/mol

Physical Properties
Molecular Weight: 272.3 g/mol	logS: -3.79975	SlogP: 2.92187	Reactive groups: 0

Topological Properties
Globularity: 0.0169515	Sterimol/B1: 2.11888	Sterimol/B2: 3.37588	Sterimol/B3: 3.50208
Sterimol/B4: 5.2591	Sterimol/L: 17.2129

Surface and Volume Properties
Accessible surface: 525.401	Positive charged surface: 320.871	Negative charged surface: 204.53	Volume: 262.125
Hydrophobic surface: 368.412	Hydrophilic surface: 156.989

Pharmacophoric Properties
Hydrogen bond donors: 2	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.