MMsINC Database Search


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MMsINC code: MMs02547113

Type: Ionized
Formula: C₁₄H₁₈NO₄-

SMILES:

O(C(C)(C)C)C(=O)Nc1c(cc(cc1C)C)C(=O)[O-]

InChI:

InChI=1/C14H19NO4/c1-8-6-9(2)11(10(7-8)12(16)17)15-13(18)19-14(3,4)5/h6-7H,1-5H3,(H,15,18)(H,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.1749 kcal/mol

Physical Properties
Molecular Weight: 264.301 g/mol	logS: -3.50966	SlogP: 2.01394	Reactive groups: 0

Topological Properties
Globularity: 0.0517747	Sterimol/B1: 3.56527	Sterimol/B2: 3.63321	Sterimol/B3: 4.53833
Sterimol/B4: 5.7142	Sterimol/L: 14.6707

Surface and Volume Properties
Accessible surface: 498.843	Positive charged surface: 306.903	Negative charged surface: 191.94	Volume: 258.25
Hydrophobic surface: 353.137	Hydrophilic surface: 145.706

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 0

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:

MMs02547112
OAKWOOD-ZINC02582934