MMsINC Database Search


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MMsINC code: MMs00833735

Type: Neutral
Formula: C₁₉H₁₄O₅

SMILES:

O1c2c(C=C(C(Oc3ccc(cc3)C(=O)CC)=O)C1=O)cccc2

InChI:

InChI=1/C19H14O5/c1-2-16(20)12-7-9-14(10-8-12)23-18(21)15-11-13-5-3-4-6-17(13)24-19(15)22/h3-11H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.4509 kcal/mol

Physical Properties
Molecular Weight: 322.316 g/mol	logS: -5.43513	SlogP: 3.1873	Reactive groups: 0

Topological Properties
Globularity: 0.030533	Sterimol/B1: 2.79951	Sterimol/B2: 3.53021	Sterimol/B3: 4.01844
Sterimol/B4: 4.66743	Sterimol/L: 19.7924

Surface and Volume Properties
Accessible surface: 572.643	Positive charged surface: 315.019	Negative charged surface: 257.624	Volume: 294.875
Hydrophobic surface: 431.469	Hydrophilic surface: 141.174

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.