MMsINC Database Search


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MMsINC code: MMs02304215

Type: Ionized
Formula: C₁₄H₁₈NO₄-

SMILES:

O(Cc1ccccc1)CCC(NC(=O)C)(C(=O)[O-])C

InChI:

InChI=1/C14H19NO4/c1-11(16)15-14(2,13(17)18)8-9-19-10-12-6-4-3-5-7-12/h3-7H,8-10H2,1-2H3,(H,15,16)(H,17,18)/p-1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.012 kcal/mol

Physical Properties
Molecular Weight: 264.301 g/mol	logS: -2.46628	SlogP: 0.5044	Reactive groups: 0

Topological Properties
Globularity: 0.0514892	Sterimol/B1: 2.56443	Sterimol/B2: 3.05837	Sterimol/B3: 4.67981
Sterimol/B4: 5.95159	Sterimol/L: 16.5369

Surface and Volume Properties
Accessible surface: 532.485	Positive charged surface: 310.284	Negative charged surface: 222.201	Volume: 262
Hydrophobic surface: 399.26	Hydrophilic surface: 133.225

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

search links for this molecule:

Parent related molecule:

MMs02304214
NCID-ZINC01668108