MMsINC Database Search


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MMsINC code: MMs00587408

Type: Neutral
Formula: C₁₈H₁₅NO₅

SMILES:

O1c2c(cccc2)C(=O)\C(=C/Nc2ccc(OC)cc2OC)\C1=O

InChI:

InChI=1/C18H15NO5/c1-22-11-7-8-14(16(9-11)23-2)19-10-13-17(20)12-5-3-4-6-15(12)24-18(13)21/h3-10,19H,1-2H3/b13-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.991 kcal/mol

Physical Properties
Molecular Weight: 325.32 g/mol	logS: -4.57025	SlogP: 2.8015	Reactive groups: 1

Topological Properties
Globularity: 0.0174313	Sterimol/B1: 2.36832	Sterimol/B2: 3.42369	Sterimol/B3: 3.56242
Sterimol/B4: 7.40729	Sterimol/L: 18.0014

Surface and Volume Properties
Accessible surface: 569.117	Positive charged surface: 359.549	Negative charged surface: 209.568	Volume: 294.75
Hydrophobic surface: 458.943	Hydrophilic surface: 110.174

Pharmacophoric Properties
Hydrogen bond donors: 1	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.