MMsINC Database Search


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MMsINC code: MMs01965788

Type: Neutral
Formula: C₁₈H₁₆O₅

SMILES:

O\1c2c(C(=O)/C/1=C\c1cccc(OC)c1OC)c(cc(O)c2)C

InChI:

InChI=1/C18H16O5/c1-10-7-12(19)9-14-16(10)17(20)15(23-14)8-11-5-4-6-13(21-2)18(11)22-3/h4-9,19H,1-3H3/b15-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.642 kcal/mol

Physical Properties
Molecular Weight: 312.321 g/mol	logS: -4.76122	SlogP: 3.33402	Reactive groups: 1

Topological Properties
Globularity: 0.0203148	Sterimol/B1: 2.57376	Sterimol/B2: 3.13326	Sterimol/B3: 3.32578
Sterimol/B4: 6.57337	Sterimol/L: 16.5371

Surface and Volume Properties
Accessible surface: 554.23	Positive charged surface: 382.603	Negative charged surface: 171.627	Volume: 291.375
Hydrophobic surface: 451.758	Hydrophilic surface: 102.472

Pharmacophoric Properties
Hydrogen bond donors: 1	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.