MMsINC Database Search


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MMsINC code: MMs03419648

Type: Ionized
Formula: C₁₁H₁₄NO₄-

SMILES:

O(C(=O)Cc1n(cc(C)c1C(=O)[O-])C)CC

InChI:

InChI=1/C11H15NO4/c1-4-16-9(13)5-8-10(11(14)15)7(2)6-12(8)3/h6H,4-5H2,1-3H3,(H,14,15)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.8472 kcal/mol

Physical Properties
Molecular Weight: 224.236 g/mol	logS: -1.03576	SlogP: 0.16179	Reactive groups: 1

Topological Properties
Globularity: 0.0653819	Sterimol/B1: 3.13362	Sterimol/B2: 3.19818	Sterimol/B3: 4.40189
Sterimol/B4: 5.37927	Sterimol/L: 13.7156

Surface and Volume Properties
Accessible surface: 445.733	Positive charged surface: 297.981	Negative charged surface: 147.753	Volume: 214.625
Hydrophobic surface: 300.891	Hydrophilic surface: 144.842

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs03419647
PUBCHEM-ZINC05855980