MMsINC Database Search


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MMsINC code: MMs03539104

Type: Ionized
Formula: C₁₁H₁₂NO₄-

SMILES:

O=C([O-])Cc1ccc(cc1)CC([NH3+])C(=O)[O-]

InChI:

InChI=1/C11H13NO4/c12-9(11(15)16)5-7-1-3-8(4-2-7)6-10(13)14/h1-4,9H,5-6,12H2,(H,13,14)(H,15,16)/p-1/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.3352 kcal/mol

Physical Properties
Molecular Weight: 222.22 g/mol	logS: -1.63449	SlogP: -3.11816	Reactive groups: 0

Topological Properties
Globularity: 0.113429	Sterimol/B1: 2.49624	Sterimol/B2: 2.66106	Sterimol/B3: 4.17259
Sterimol/B4: 4.8195	Sterimol/L: 13.1719

Surface and Volume Properties
Accessible surface: 413.764	Positive charged surface: 224.057	Negative charged surface: 189.707	Volume: 203.125
Hydrophobic surface: 196.447	Hydrophilic surface: 217.317

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

MMs03539103
PUBCHEM-ZINC06092920