MMsINC Database Search


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MMsINC code: MMs02091323

Type: Neutral
Formula: C₁₈H₁₆O₅

SMILES:

O1c2c(cc(OC)cc2)C(=O)C(OC)=C1c1cc(OC)ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.656 kcal/mol

Physical Properties
Molecular Weight: 312.321 g/mol	logS: -4.73566	SlogP: 3.2941	Reactive groups: 1

Topological Properties
Globularity: 0.0515365	Sterimol/B1: 2.25107	Sterimol/B2: 3.63742	Sterimol/B3: 4.89347
Sterimol/B4: 5.51177	Sterimol/L: 17.8143

Surface and Volume Properties
Accessible surface: 554.833	Positive charged surface: 400.269	Negative charged surface: 154.565	Volume: 292.875
Hydrophobic surface: 493.517	Hydrophilic surface: 61.316

Pharmacophoric Properties
Hydrogen bond donors: 0	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.