MMsINC Database Search


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MMsINC code: MMs01974075

Type: Neutral
Formula: C₁₈H₁₄O₅

SMILES:

O1c2c(cccc2)C(O)=C(C(=O)COc2ccccc2C)C1=O

InChI:

InChI=1/C18H14O5/c1-11-6-2-4-8-14(11)22-10-13(19)16-17(20)12-7-3-5-9-15(12)23-18(16)21/h2-9,20H,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.4121 kcal/mol

Physical Properties
Molecular Weight: 310.305 g/mol	logS: -4.79121	SlogP: 2.83122	Reactive groups: 1

Topological Properties
Globularity: 0.00611128	Sterimol/B1: 2.06511	Sterimol/B2: 2.34581	Sterimol/B3: 2.51034
Sterimol/B4: 6.83989	Sterimol/L: 17.04

Surface and Volume Properties
Accessible surface: 534.209	Positive charged surface: 299.756	Negative charged surface: 234.453	Volume: 282.875
Hydrophobic surface: 428.351	Hydrophilic surface: 105.858

Pharmacophoric Properties
Hydrogen bond donors: 2	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.