MMsINC Database Search


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MMsINC code: MMs01797417

Type: Neutral
Formula: C₁₈H₁₅NO₅

SMILES:

O1c2c(cc3OCOc3c2)C(=CC1=O)CNc1cc(OC)ccc1

InChI:

InChI=1/C18H15NO5/c1-21-13-4-2-3-12(6-13)19-9-11-5-18(20)24-15-8-17-16(7-14(11)15)22-10-23-17/h2-8,19H,9-10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.5108 kcal/mol

Physical Properties
Molecular Weight: 325.32 g/mol	logS: -4.37687	SlogP: 2.8384	Reactive groups: 0

Topological Properties
Globularity: 0.0771592	Sterimol/B1: 2.34245	Sterimol/B2: 4.51088	Sterimol/B3: 5.31969
Sterimol/B4: 7.31106	Sterimol/L: 15.5445

Surface and Volume Properties
Accessible surface: 557.036	Positive charged surface: 360.935	Negative charged surface: 196.102	Volume: 291.75
Hydrophobic surface: 409.983	Hydrophilic surface: 147.053

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.