MMsINC Database Search


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MMsINC code: MMs01728320

Type: Neutral
Formula: C₁₈H₁₆O₆

SMILES:

O\1c2c(ccc(O)c2)C(=O)/C/1=C/c1cc(OC)c(OC)cc1OC

InChI:

InChI=1/C18H16O6/c1-21-13-9-16(23-3)15(22-2)6-10(13)7-17-18(20)12-5-4-11(19)8-14(12)24-17/h4-9,19H,1-3H3/b17-7-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.043 kcal/mol

Physical Properties
Molecular Weight: 328.32 g/mol	logS: -4.33768	SlogP: 3.0342	Reactive groups: 1

Topological Properties
Globularity: 0.0177913	Sterimol/B1: 2.43193	Sterimol/B2: 2.57084	Sterimol/B3: 3.24518
Sterimol/B4: 8.63585	Sterimol/L: 15.9731

Surface and Volume Properties
Accessible surface: 562.198	Positive charged surface: 407.65	Negative charged surface: 154.548	Volume: 299
Hydrophobic surface: 445.899	Hydrophilic surface: 116.299

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.