MMsINC Database Search


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MMsINC code: MMs00043231

Type: Ionized
Formula: C₁₃H₁₆NO₃-

SMILES:

O=C(NC(Cc1cc(C)c(cc1)C)C(=O)[O-])C

InChI:

InChI=1/C13H17NO3/c1-8-4-5-11(6-9(8)2)7-12(13(16)17)14-10(3)15/h4-6,12H,7H2,1-3H3,(H,14,15)(H,16,17)/p-1/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.9471 kcal/mol

Physical Properties
Molecular Weight: 234.275 g/mol	logS: -2.80397	SlogP: 0.10051	Reactive groups: 0

Topological Properties
Globularity: 0.172948	Sterimol/B1: 2.98689	Sterimol/B2: 4.25516	Sterimol/B3: 4.3287
Sterimol/B4: 5.1779	Sterimol/L: 12.5607

Surface and Volume Properties
Accessible surface: 462.381	Positive charged surface: 266.913	Negative charged surface: 195.468	Volume: 234.875
Hydrophobic surface: 340.718	Hydrophilic surface: 121.663

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:

MMs00043230
APOLLO-ZINC00128332