MMsINC Database Search


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MMsINC code: MMs02230638

Type: Neutral
Formula: C₁₄H₂₀N₂O₄

SMILES:

Oc1ccc(cc1)C(NC(=O)C(N)CC(C)C)C(O)=O

InChI:

InChI=1/C14H20N2O4/c1-8(2)7-11(15)13(18)16-12(14(19)20)9-3-5-10(17)6-4-9/h3-6,8,11-12,17H,7,15H2,1-2H3,(H,16,18)(H,19,20)/t11-,12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.6491 kcal/mol

Physical Properties
Molecular Weight: 280.324 g/mol	logS: -2.41568	SlogP: 1.103	Reactive groups: 0

Topological Properties
Globularity: 0.116904	Sterimol/B1: 2.67482	Sterimol/B2: 3.7209	Sterimol/B3: 5.03146
Sterimol/B4: 5.51985	Sterimol/L: 14.9293

Surface and Volume Properties
Accessible surface: 527.186	Positive charged surface: 338.553	Negative charged surface: 188.633	Volume: 270
Hydrophobic surface: 276.493	Hydrophilic surface: 250.693

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.