MMsINC Database Search


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MMsINC code: MMs02635529

Type: Ionized
Formula: C₁₃H₁₄NO₄-

SMILES:

O1CCCC1CNC(=O)c1ccccc1C(=O)[O-]

InChI:

InChI=1/C13H15NO4/c15-12(14-8-9-4-3-7-18-9)10-5-1-2-6-11(10)13(16)17/h1-2,5-6,9H,3-4,7-8H2,(H,14,15)(H,16,17)/p-1/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.6317 kcal/mol

Physical Properties
Molecular Weight: 248.258 g/mol	logS: -2.45588	SlogP: -0.0411	Reactive groups: 0

Topological Properties
Globularity: 0.0664653	Sterimol/B1: 2.49512	Sterimol/B2: 3.22225	Sterimol/B3: 3.83562
Sterimol/B4: 6.41052	Sterimol/L: 14.5308

Surface and Volume Properties
Accessible surface: 461.598	Positive charged surface: 280.582	Negative charged surface: 181.016	Volume: 229
Hydrophobic surface: 345.843	Hydrophilic surface: 115.755

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Parent related molecule:

MMs02635528
PUBCHEM-ZINC00143468