MMsINC Database Search


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MMsINC code: MMs00129712

Type: Neutral
Formula: C₁₄H₁₅NO₄

SMILES:

O1c2cc(C(=O)C)c(NC(=O)C3CCC3)cc2OC1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.0105 kcal/mol

Physical Properties
Molecular Weight: 261.277 g/mol	logS: -2.67842	SlogP: 2.3565	Reactive groups: 0

Topological Properties
Globularity: 0.0588001	Sterimol/B1: 2.41353	Sterimol/B2: 3.24054	Sterimol/B3: 3.385
Sterimol/B4: 8.05706	Sterimol/L: 13.2327

Surface and Volume Properties
Accessible surface: 477.542	Positive charged surface: 207.377	Negative charged surface: 107.11	Volume: 242.25
Hydrophobic surface: 367.493	Hydrophilic surface: 110.049

Pharmacophoric Properties
Hydrogen bond donors: 1	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.