MMsINC Database Search


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MMsINC code: MMs02739744

Type: Neutral
Formula: C₁₈H₁₅NO₄

SMILES:

O1c2c(C=C(C(=O)NCc3ccccc3)C1=O)cccc2OC

InChI:

InChI=1/C18H15NO4/c1-22-15-9-5-8-13-10-14(18(21)23-16(13)15)17(20)19-11-12-6-3-2-4-7-12/h2-10H,11H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.3216 kcal/mol

Physical Properties
Molecular Weight: 309.321 g/mol	logS: -4.77144	SlogP: 2.5804	Reactive groups: 0

Topological Properties
Globularity: 0.0376668	Sterimol/B1: 2.57066	Sterimol/B2: 3.60519	Sterimol/B3: 3.75622
Sterimol/B4: 7.33376	Sterimol/L: 16.2218

Surface and Volume Properties
Accessible surface: 562.941	Positive charged surface: 342.988	Negative charged surface: 219.952	Volume: 288.25
Hydrophobic surface: 459.012	Hydrophilic surface: 103.929

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.