MMsINC Database Search


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MMsINC code: MMs00698483

Type: Neutral
Formula: C₁₄H₁₉NO₃

SMILES:

O(C(=O)c1ccc(NC(=O)C(C)C)cc1)CCC

InChI:

InChI=1/C14H19NO3/c1-4-9-18-14(17)11-5-7-12(8-6-11)15-13(16)10(2)3/h5-8,10H,4,9H2,1-3H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.427 kcal/mol

Physical Properties
Molecular Weight: 249.31 g/mol	logS: -2.90858	SlogP: 2.8479	Reactive groups: 0

Topological Properties
Globularity: 0.0181634	Sterimol/B1: 2.76243	Sterimol/B2: 3.06656	Sterimol/B3: 3.35496
Sterimol/B4: 4.39056	Sterimol/L: 18.0845

Surface and Volume Properties
Accessible surface: 521.733	Positive charged surface: 347.899	Negative charged surface: 173.834	Volume: 254.625
Hydrophobic surface: 390.457	Hydrophilic surface: 131.276

Pharmacophoric Properties
Hydrogen bond donors: 1	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.