MMsINC Database Search


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MMsINC code: MMs02142187

Type: Ionized
Formula: C₁₅H₁₈NO₄-

SMILES:

O1CCN(CC1)C(=O)CC(CC(=O)[O-])c1ccccc1

InChI:

InChI=1/C15H19NO4/c17-14(16-6-8-20-9-7-16)10-13(11-15(18)19)12-4-2-1-3-5-12/h1-5,13H,6-11H2,(H,18,19)/p-1/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.6542 kcal/mol

Physical Properties
Molecular Weight: 276.312 g/mol	logS: -1.67266	SlogP: 0.1591	Reactive groups: 0

Topological Properties
Globularity: 0.107561	Sterimol/B1: 2.36738	Sterimol/B2: 3.38394	Sterimol/B3: 3.73552
Sterimol/B4: 7.22998	Sterimol/L: 14.2276

Surface and Volume Properties
Accessible surface: 510.743	Positive charged surface: 334.095	Negative charged surface: 176.648	Volume: 267.125
Hydrophobic surface: 383.855	Hydrophilic surface: 126.888

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs02142186
MAYBRIDGE-ZINC00152782