MMsINC Database Search


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MMsINC code: MMs00831033

Type: Neutral
Formula: C₁₈H₁₄O₅

SMILES:

O1c2c(ccc(OC(=O)c3ccccc3OC)c2)C(=CC1=O)C

InChI:

InChI=1/C18H14O5/c1-11-9-17(19)23-16-10-12(7-8-13(11)16)22-18(20)14-5-3-4-6-15(14)21-2/h3-10H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.03 kcal/mol

Physical Properties
Molecular Weight: 310.305 g/mol	logS: -5.26584	SlogP: 3.2367	Reactive groups: 0

Topological Properties
Globularity: 0.0692383	Sterimol/B1: 2.47751	Sterimol/B2: 3.94693	Sterimol/B3: 5.4036
Sterimol/B4: 5.40546	Sterimol/L: 16.3693

Surface and Volume Properties
Accessible surface: 548.448	Positive charged surface: 329.25	Negative charged surface: 219.198	Volume: 285.625
Hydrophobic surface: 450.994	Hydrophilic surface: 97.454

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.