MMsINC Database Search


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MMsINC code: MMs01290629

Type: Neutral
Formula: C₁₄H₁₈NO₃-

SMILES:

O=C(NC(CC(=O)[O-])c1ccccc1)C(C)(C)C

InChI:

InChI=1/C14H19NO3/c1-14(2,3)13(18)15-11(9-12(16)17)10-7-5-4-6-8-10/h4-8,11H,9H2,1-3H3,(H,15,18)(H,16,17)/p-1/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.7113 kcal/mol

Physical Properties
Molecular Weight: 248.302 g/mol	logS: -2.28189	SlogP: 1.1255	Reactive groups: 0

Topological Properties
Globularity: 0.164465	Sterimol/B1: 2.86663	Sterimol/B2: 4.23983	Sterimol/B3: 4.31875
Sterimol/B4: 5.52649	Sterimol/L: 12.7259

Surface and Volume Properties
Accessible surface: 487.721	Positive charged surface: 274.399	Negative charged surface: 213.322	Volume: 252.25
Hydrophobic surface: 329.957	Hydrophilic surface: 157.764

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	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

MMs01290630
ENAMINE-ZINC03121469