MMsINC Database Search


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MMsINC code: MMs02627562

Type: Neutral
Formula: C₁₄H₁₉NO₃

SMILES:

O(C(=O)c1ccccc1NC(=O)C(CCC)C)C

InChI:

InChI=1/C14H19NO3/c1-4-7-10(2)13(16)15-12-9-6-5-8-11(12)14(17)18-3/h5-6,8-10H,4,7H2,1-3H3,(H,15,16)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.9532 kcal/mol

Physical Properties
Molecular Weight: 249.31 g/mol	logS: -3.41004	SlogP: 2.8479	Reactive groups: 0

Topological Properties
Globularity: 0.0275177	Sterimol/B1: 2.67085	Sterimol/B2: 3.14343	Sterimol/B3: 5.10456
Sterimol/B4: 5.56754	Sterimol/L: 15.0241

Surface and Volume Properties
Accessible surface: 502.77	Positive charged surface: 357.41	Negative charged surface: 145.36	Volume: 252.125
Hydrophobic surface: 408.287	Hydrophilic surface: 94.483

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.