MMsINC Database Search


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MMsINC code: MMs00623504

Type: Neutral
Formula: C₁₈H₁₆O₅

SMILES:

O1c2c(ccc(OC)c2OC)C(=CC1=O)c1ccc(OC)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.873 kcal/mol

Physical Properties
Molecular Weight: 312.321 g/mol	logS: -4.69963	SlogP: 2.88039	Reactive groups: 0

Topological Properties
Globularity: 0.066042	Sterimol/B1: 2.41574	Sterimol/B2: 3.82098	Sterimol/B3: 4.39433
Sterimol/B4: 7.71228	Sterimol/L: 16.0118

Surface and Volume Properties
Accessible surface: 553.041	Positive charged surface: 396.151	Negative charged surface: 156.89	Volume: 291.5
Hydrophobic surface: 467.246	Hydrophilic surface: 85.795

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.