MMsINC Database Search


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MMsINC code: MMs00479770

Type: Neutral
Formula: C₁₄H₁₅NO₄

SMILES:

O1c2c(cccc2)C(OC(=O)N(CC)CC)=CC1=O

InChI:

InChI=1/C14H15NO4/c1-3-15(4-2)14(17)19-12-9-13(16)18-11-8-6-5-7-10(11)12/h5-9H,3-4H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.2991 kcal/mol

Physical Properties
Molecular Weight: 261.277 g/mol	logS: -3.54284	SlogP: 2.4249	Reactive groups: 0

Topological Properties
Globularity: 0.177354	Sterimol/B1: 2.33722	Sterimol/B2: 4.66689	Sterimol/B3: 5.60034
Sterimol/B4: 6.18499	Sterimol/L: 12.6976

Surface and Volume Properties
Accessible surface: 488.063	Positive charged surface: 294.623	Negative charged surface: 193.439	Volume: 244.625
Hydrophobic surface: 354.153	Hydrophilic surface: 133.91

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.