MMsINC Database Search


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MMsINC code: MMs02746314

Type: Ionized
Formula: C₁₄H₁₄NO₃-

SMILES:

O=C(C(CC)C)c1[nH]c2c(cccc2)c1C(=O)[O-]

InChI:

InChI=1/C14H15NO3/c1-3-8(2)13(16)12-11(14(17)18)9-6-4-5-7-10(9)15-12/h4-8,15H,3H2,1-2H3,(H,17,18)/p-1/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.1198 kcal/mol

Physical Properties
Molecular Weight: 244.27 g/mol	logS: -3.28858	SlogP: 1.7602	Reactive groups: 0

Topological Properties
Globularity: 0.0622534	Sterimol/B1: 2.95223	Sterimol/B2: 3.62267	Sterimol/B3: 3.67596
Sterimol/B4: 4.83933	Sterimol/L: 13.972

Surface and Volume Properties
Accessible surface: 453.461	Positive charged surface: 240.16	Negative charged surface: 208.119	Volume: 232.5
Hydrophobic surface: 297.467	Hydrophilic surface: 155.994

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

search links for this molecule:

Parent related molecule:

MMs02746313
PUBCHEM-ZINC00969137