MMsINC Database Search


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MMsINC code: MMs00767165

Type: Ionized
Formula: C₁₂H₁₄NO₄-

SMILES:

Oc1ccc(cc1NC(=O)CCCC(=O)[O-])C

InChI:

InChI=1/C12H15NO4/c1-8-5-6-10(14)9(7-8)13-11(15)3-2-4-12(16)17/h5-7,14H,2-4H2,1H3,(H,13,15)(H,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.4059 kcal/mol

Physical Properties
Molecular Weight: 236.247 g/mol	logS: -1.92084	SlogP: 0.55932	Reactive groups: 0

Topological Properties
Globularity: 0.0183308	Sterimol/B1: 2.2245	Sterimol/B2: 2.56012	Sterimol/B3: 2.79227
Sterimol/B4: 6.88605	Sterimol/L: 15.7437

Surface and Volume Properties
Accessible surface: 468.05	Positive charged surface: 273.832	Negative charged surface: 194.218	Volume: 223.25
Hydrophobic surface: 288.283	Hydrophilic surface: 179.767

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 0

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:

MMs00767164
CHEMBRIDGE-ZINC04272464