MMsINC Database Search


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MMsINC code: MMs03537982

Type: Neutral
Formula: C₁₅H₁₆O₄

SMILES:

Oc1ccc(cc1CO)Cc1cc(CO)c(O)cc1

InChI:

InChI=1/C15H16O4/c16-8-12-6-10(1-3-14(12)18)5-11-2-4-15(19)13(7-11)9-17/h1-4,6-7,16-19H,5,8-9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.2867 kcal/mol

Physical Properties
Molecular Weight: 260.289 g/mol	logS: -2.3194	SlogP: 2.20597	Reactive groups: 0

Topological Properties
Globularity: 0.098894	Sterimol/B1: 2.94943	Sterimol/B2: 3.38405	Sterimol/B3: 3.80362
Sterimol/B4: 6.53213	Sterimol/L: 13.359

Surface and Volume Properties
Accessible surface: 490.77	Positive charged surface: 336.837	Negative charged surface: 153.933	Volume: 250.25
Hydrophobic surface: 291.98	Hydrophilic surface: 198.79

Pharmacophoric Properties
Hydrogen bond donors: 4	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.