MMsINC Database Search


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MMsINC code: MMs00604176

Type: Neutral
Formula: C₁₈H₁₅NO₄

SMILES:

O1c2c(C=C(C(=O)N3CCOCC3)C1=O)c1c(cc2)cccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.633 kcal/mol

Physical Properties
Molecular Weight: 309.321 g/mol	logS: -5.01653	SlogP: 2.001	Reactive groups: 0

Topological Properties
Globularity: 0.082559	Sterimol/B1: 3.11592	Sterimol/B2: 4.10411	Sterimol/B3: 4.39856
Sterimol/B4: 6.90662	Sterimol/L: 15.1347

Surface and Volume Properties
Accessible surface: 517.052	Positive charged surface: 310.003	Negative charged surface: 195.978	Volume: 284.125
Hydrophobic surface: 419.956	Hydrophilic surface: 97.096

Pharmacophoric Properties
Hydrogen bond donors: 0	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.