MMsINC Database Search


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MMsINC code: MMs01414853

Type: Neutral
Formula: C₁₄H₁₇NO₃

SMILES:

O(C(=O)C1CC1)CC(=O)NC(C)c1ccccc1

InChI:

InChI=1/C14H17NO3/c1-10(11-5-3-2-4-6-11)15-13(16)9-18-14(17)12-7-8-12/h2-6,10,12H,7-9H2,1H3,(H,15,16)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.6801 kcal/mol

Physical Properties
Molecular Weight: 247.294 g/mol	logS: -2.57525	SlogP: 1.9125	Reactive groups: 0

Topological Properties
Globularity: 0.0608148	Sterimol/B1: 2.1068	Sterimol/B2: 2.4386	Sterimol/B3: 4.65623
Sterimol/B4: 6.00786	Sterimol/L: 16.7602

Surface and Volume Properties
Accessible surface: 520.281	Positive charged surface: 313.35	Negative charged surface: 206.931	Volume: 250.5
Hydrophobic surface: 376.916	Hydrophilic surface: 143.365

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.