MMsINC Database Search


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MMsINC code: MMs02064171

Type: Neutral
Formula: C₁₉H₁₄O₅

SMILES:

O1c2c(cc(O)c(c2)C)C(=CC1=O)c1oc2c(c1)cccc2OC

InChI:

InChI=1/C19H14O5/c1-10-6-16-12(8-14(10)20)13(9-18(21)23-16)17-7-11-4-3-5-15(22-2)19(11)24-17/h3-9,20H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.0835 kcal/mol

Physical Properties
Molecular Weight: 322.316 g/mol	logS: -5.99564	SlogP: 3.62341	Reactive groups: 0

Topological Properties
Globularity: 0.0856333	Sterimol/B1: 2.61457	Sterimol/B2: 3.29892	Sterimol/B3: 4.34255
Sterimol/B4: 8.03722	Sterimol/L: 14.825

Surface and Volume Properties
Accessible surface: 555.95	Positive charged surface: 340.104	Negative charged surface: 210.131	Volume: 293
Hydrophobic surface: 428.689	Hydrophilic surface: 127.261

Pharmacophoric Properties
Hydrogen bond donors: 1	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.