MMsINC Database Search


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MMsINC code: MMs00895108

Type: Neutral
Formula: C₂₄H₁₉NO₄

SMILES:

O1C(C(=O)Nc2ccc(OCC)cc2)=C(c2c(cccc2)C1=O)c1ccccc1

InChI:

InChI=1/C24H19NO4/c1-2-28-18-14-12-17(13-15-18)25-23(26)22-21(16-8-4-3-5-9-16)19-10-6-7-11-20(19)24(27)29-22/h3-15H,2H2,1H3,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.611 kcal/mol

Physical Properties
Molecular Weight: 385.419 g/mol	logS: -6.9321	SlogP: 4.47109	Reactive groups: 0

Topological Properties
Globularity: 0.0336877	Sterimol/B1: 3.21927	Sterimol/B2: 3.63769	Sterimol/B3: 5.76149
Sterimol/B4: 6.3955	Sterimol/L: 19.708

Surface and Volume Properties
Accessible surface: 662.34	Positive charged surface: 400.852	Negative charged surface: 261.489	Volume: 368.125
Hydrophobic surface: 550.028	Hydrophilic surface: 112.312

Pharmacophoric Properties
Hydrogen bond donors: 1	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.