MMsINC Database Search


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MMsINC code: MMs02577750

Type: Ionized
Formula: C₁₃H₁₄NO₄-

SMILES:

Oc1ccc(cc1)CCN1CC(CC1=O)C(=O)[O-]

InChI:

InChI=1/C13H15NO4/c15-11-3-1-9(2-4-11)5-6-14-8-10(13(17)18)7-12(14)16/h1-4,10,15H,5-8H2,(H,17,18)/p-1/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.641 kcal/mol

Physical Properties
Molecular Weight: 248.258 g/mol	logS: -1.16807	SlogP: -0.46693	Reactive groups: 0

Topological Properties
Globularity: 0.0641822	Sterimol/B1: 2.41924	Sterimol/B2: 3.18798	Sterimol/B3: 3.82769
Sterimol/B4: 5.59571	Sterimol/L: 14.991

Surface and Volume Properties
Accessible surface: 463.106	Positive charged surface: 268.631	Negative charged surface: 194.476	Volume: 232.375
Hydrophobic surface: 296.94	Hydrophilic surface: 166.166

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs02577749
OTAVA-ZINC01985796