MMsINC Database Search


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MMsINC code: MMs00369602

Type: Ionized
Formula: C₁₃H₁₈NO₄+

SMILES:

o1cccc1\C=C\C(OCC[NH+]1CCOCC1)=O

InChI:

InChI=1/C13H17NO4/c15-13(4-3-12-2-1-8-17-12)18-11-7-14-5-9-16-10-6-14/h1-4,8H,5-7,9-11H2/p+1/b4-3+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.3602 kcal/mol

Physical Properties
Molecular Weight: 252.29 g/mol	logS: -2.18898	SlogP: -0.2489	Reactive groups: 0

Topological Properties
Globularity: 0.0826014	Sterimol/B1: 3.13857	Sterimol/B2: 3.65774	Sterimol/B3: 4.14716
Sterimol/B4: 5.62078	Sterimol/L: 14.9898

Surface and Volume Properties
Accessible surface: 514.792	Positive charged surface: 357.578	Negative charged surface: 157.214	Volume: 250
Hydrophobic surface: 433.804	Hydrophilic surface: 80.988

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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:

MMs00369601
ASINEX-ZINC04755931