MMsINC Database Search


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MMsINC code: MMs02231201

Type: Ionized
Formula: C₁₂H₁₄NO₃-

SMILES:

O=C(NC(Cc1cc(ccc1)C)C(=O)[O-])C

InChI:

InChI=1/C12H15NO3/c1-8-4-3-5-10(6-8)7-11(12(15)16)13-9(2)14/h3-6,11H,7H2,1-2H3,(H,13,14)(H,15,16)/p-1/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.0693 kcal/mol

Physical Properties
Molecular Weight: 220.248 g/mol	logS: -2.33005	SlogP: -0.20791	Reactive groups: 0

Topological Properties
Globularity: 0.205418	Sterimol/B1: 2.3706	Sterimol/B2: 4.88321	Sterimol/B3: 4.91195
Sterimol/B4: 5.22082	Sterimol/L: 11.5807

Surface and Volume Properties
Accessible surface: 438.403	Positive charged surface: 250.784	Negative charged surface: 187.619	Volume: 220
Hydrophobic surface: 317.362	Hydrophilic surface: 121.041

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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:

MMs02231200
NCID-ZINC01570989