MMsINC Database Search


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MMsINC code: MMs00001965

Type: Ionized
Formula: C₁₁H₁₄NO₃-

SMILES:

O(C(C)C)c1ccc(cc1)C(N)C(=O)[O-]

InChI:

InChI=1/C11H15NO3/c1-7(2)15-9-5-3-8(4-6-9)10(12)11(13)14/h3-7,10H,12H2,1-2H3,(H,13,14)/p-1/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.6257 kcal/mol

Physical Properties
Molecular Weight: 208.237 g/mol	logS: -2.01089	SlogP: 0.319	Reactive groups: 0

Topological Properties
Globularity: 0.0809915	Sterimol/B1: 2.70293	Sterimol/B2: 3.56573	Sterimol/B3: 4.284
Sterimol/B4: 4.66073	Sterimol/L: 12.9145

Surface and Volume Properties
Accessible surface: 435.76	Positive charged surface: 252.803	Negative charged surface: 182.957	Volume: 206
Hydrophobic surface: 258.558	Hydrophilic surface: 177.202

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

search links for this molecule:

Parent related molecule:

MMs00001964
ACDBLOCKS-ZINC04234481