MMsINC Database Search


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MMsINC code: MMs00839738

Type: Neutral
Formula: C₁₈H₁₄O₅

SMILES:

O1c2c(cccc2)C(OC(=O)c2ccc(OCC)cc2)=CC1=O

InChI:

InChI=1/C18H14O5/c1-2-21-13-9-7-12(8-10-13)18(20)23-16-11-17(19)22-15-6-4-3-5-14(15)16/h3-11H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.111 kcal/mol

Physical Properties
Molecular Weight: 310.305 g/mol	logS: -5.29868	SlogP: 3.2022	Reactive groups: 0

Topological Properties
Globularity: 0.0506159	Sterimol/B1: 2.48466	Sterimol/B2: 4.57416	Sterimol/B3: 4.61573
Sterimol/B4: 5.55072	Sterimol/L: 17.2793

Surface and Volume Properties
Accessible surface: 546.87	Positive charged surface: 309.524	Negative charged surface: 237.346	Volume: 283.875
Hydrophobic surface: 423.314	Hydrophilic surface: 123.556

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.