MMsINC Database Search


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MMsINC code: MMs00602342

Type: Ionized
Formula: C₁₅H₁₈NO₄-

SMILES:

O1CCCC1C(CC(=O)Nc1ccc(cc1)C)C(=O)[O-]

InChI:

InChI=1/C15H19NO4/c1-10-4-6-11(7-5-10)16-14(17)9-12(15(18)19)13-3-2-8-20-13/h4-7,12-13H,2-3,8-9H2,1H3,(H,16,17)(H,18,19)/p-1/t12-,13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.3945 kcal/mol

Physical Properties
Molecular Weight: 276.312 g/mol	logS: -2.6506	SlogP: 0.86872	Reactive groups: 0

Topological Properties
Globularity: 0.0414125	Sterimol/B1: 3.26702	Sterimol/B2: 3.31611	Sterimol/B3: 3.59088
Sterimol/B4: 4.97858	Sterimol/L: 16.326

Surface and Volume Properties
Accessible surface: 508.842	Positive charged surface: 323.396	Negative charged surface: 185.446	Volume: 265.875
Hydrophobic surface: 417.664	Hydrophilic surface: 91.178

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

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:

MMs00602341
CHEMBRIDGE-ZINC00291759