MMsINC Database Search


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MMsINC code: MMs01250118

Type: Ionized
Formula: C₁₅H₁₈NO₄-

SMILES:

Oc1ccccc1NC(=O)CC1(CCCC1)CC(=O)[O-]

InChI:

InChI=1/C15H19NO4/c17-12-6-2-1-5-11(12)16-13(18)9-15(10-14(19)20)7-3-4-8-15/h1-2,5-6,17H,3-4,7-10H2,(H,16,18)(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=13.7168 kcal/mol

Physical Properties
Molecular Weight: 276.312 g/mol	logS: -3.40576	SlogP: 1.4212	Reactive groups: 0

Topological Properties
Globularity: 0.0800237	Sterimol/B1: 2.45895	Sterimol/B2: 3.18723	Sterimol/B3: 3.5515
Sterimol/B4: 6.73139	Sterimol/L: 14.6818

Surface and Volume Properties
Accessible surface: 470.256	Positive charged surface: 282.217	Negative charged surface: 188.038	Volume: 261.25
Hydrophobic surface: 359.987	Hydrophilic surface: 110.269

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

MMs01250117
ENAMINE-ZINC02342205