MMsINC Database Search


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MMsINC code: MMs00051879

Type: Neutral
Formula: C₁₈H₁₅NO₄

SMILES:

O(CCCN1C(=O)c2c(cccc2)C1=O)c1ccc(cc1)C=O

InChI:

InChI=1/C18H15NO4/c20-12-13-6-8-14(9-7-13)23-11-3-10-19-17(21)15-4-1-2-5-16(15)18(19)22/h1-2,4-9,12H,3,10-11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.9594 kcal/mol

Physical Properties
Molecular Weight: 309.321 g/mol	logS: -3.98733	SlogP: 2.5642	Reactive groups: 1

Topological Properties
Globularity: 0.0435148	Sterimol/B1: 3.31502	Sterimol/B2: 3.56504	Sterimol/B3: 4.02835
Sterimol/B4: 4.68035	Sterimol/L: 19.0834

Surface and Volume Properties
Accessible surface: 565.723	Positive charged surface: 324.325	Negative charged surface: 241.398	Volume: 290.375
Hydrophobic surface: 421.548	Hydrophilic surface: 144.175

Pharmacophoric Properties
Hydrogen bond donors: 0	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.