MMsINC Database Search


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MMsINC code: MMs00111973

Type: Neutral
Formula: C₁₄H₁₅NO₃

SMILES:

O(C(=O)C)c1cc2c(n(C)c(C)c2C(=O)C)cc1

InChI:

InChI=1/C14H15NO3/c1-8-14(9(2)16)12-7-11(18-10(3)17)5-6-13(12)15(8)4/h5-7H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.784 kcal/mol

Physical Properties
Molecular Weight: 245.278 g/mol	logS: -2.54797	SlogP: 2.97382	Reactive groups: 0

Topological Properties
Globularity: 0.0551129	Sterimol/B1: 2.68657	Sterimol/B2: 3.66506	Sterimol/B3: 5.06351
Sterimol/B4: 5.09669	Sterimol/L: 13.4943

Surface and Volume Properties
Accessible surface: 476.915	Positive charged surface: 286.305	Negative charged surface: 185.924	Volume: 240.5
Hydrophobic surface: 392.272	Hydrophilic surface: 84.643

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.