MMsINC Database Search


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MMsINC code: MMs00790801

Type: Ionized
Formula: C₁₂H₁₄NO₄-

SMILES:

OC(C)c1cc(NC(=O)CCC(=O)[O-])ccc1

InChI:

InChI=1/C12H15NO4/c1-8(14)9-3-2-4-10(7-9)13-11(15)5-6-12(16)17/h2-4,7-8,14H,5-6H2,1H3,(H,13,15)(H,16,17)/p-1/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.9459 kcal/mol

Physical Properties
Molecular Weight: 236.247 g/mol	logS: -1.70533	SlogP: 0.304	Reactive groups: 0

Topological Properties
Globularity: 0.0324082	Sterimol/B1: 2.13339	Sterimol/B2: 2.72927	Sterimol/B3: 3.93829
Sterimol/B4: 6.1103	Sterimol/L: 15.7322

Surface and Volume Properties
Accessible surface: 464.871	Positive charged surface: 273.732	Negative charged surface: 191.139	Volume: 225.375
Hydrophobic surface: 260.959	Hydrophilic surface: 203.912

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs00790800
CHEMBRIDGE-ZINC04818611