MMsINC Database Search


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MMsINC code: MMs03545971

Type: Neutral
Formula: C₁₆H₁₄O₄

SMILES:

OC1C(O)C(O)c2c3c(-c4c(cccc4)C13O)ccc2

InChI:

InChI=1/C16H14O4/c17-13-10-6-3-5-9-8-4-1-2-7-11(8)16(20,12(9)10)15(19)14(13)18/h1-7,13-15,17-20H/t13-,14+,15-,16+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.415 kcal/mol

Physical Properties
Molecular Weight: 270.284 g/mol	logS: -3.21946	SlogP: 1.0787	Reactive groups: 0

Topological Properties
Globularity: 0.141433	Sterimol/B1: 3.52239	Sterimol/B2: 4	Sterimol/B3: 5.32247
Sterimol/B4: 5.3907	Sterimol/L: 11.8041

Surface and Volume Properties
Accessible surface: 447.484	Positive charged surface: 270.541	Negative charged surface: 168.18	Volume: 244.125
Hydrophobic surface: 296.919	Hydrophilic surface: 150.565

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.