MMsINC Database Search


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MMsINC code: MMs00023444

Type: Ionized
Formula: C₁₂H₁₄NO₄-

SMILES:

O=C([O-])C(Cc1ccccc1)CC([NH3+])C(=O)[O-]

InChI:

InChI=1/C12H15NO4/c13-10(12(16)17)7-9(11(14)15)6-8-4-2-1-3-5-8/h1-5,9-10H,6-7,13H2,(H,14,15)(H,16,17)/p-1/t9-,10+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=5.52397 kcal/mol

Physical Properties
Molecular Weight: 236.247 g/mol	logS: -1.55771	SlogP: -2.65433	Reactive groups: 0

Topological Properties
Globularity: 0.119211	Sterimol/B1: 2.70834	Sterimol/B2: 3.55766	Sterimol/B3: 4.18522
Sterimol/B4: 4.45217	Sterimol/L: 14.0423

Surface and Volume Properties
Accessible surface: 434.462	Positive charged surface: 237.163	Negative charged surface: 197.299	Volume: 222.25
Hydrophobic surface: 253.253	Hydrophilic surface: 181.209

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 4	Basic groups: 1
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

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Parent related molecule:

MMs00023443
ALFAAESAR-ZINC02527749