MMsINC Database Search


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MMsINC code: MMs01358385

Type: Tautomer
Formula: C₁₁H₁₃NO₃

SMILES:

OC(=O)CCNC(=O)c1cc(ccc1)C

InChI:

InChI=1/C11H13NO3/c1-8-3-2-4-9(7-8)11(15)12-6-5-10(13)14/h2-4,7H,5-6H2,1H3,(H,12,15)(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.1012 kcal/mol

Physical Properties
Molecular Weight: 207.229 g/mol	logS: -1.88269	SlogP: 1.19952	Reactive groups: 0

Topological Properties
Globularity: 0.0125499	Sterimol/B1: 2.37745	Sterimol/B2: 2.51232	Sterimol/B3: 2.63988
Sterimol/B4: 5.54067	Sterimol/L: 15.4081

Surface and Volume Properties
Accessible surface: 436.116	Positive charged surface: 260.834	Negative charged surface: 175.281	Volume: 199.375
Hydrophobic surface: 293.843	Hydrophilic surface: 142.273

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	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:

MMs01358384
ENAMINE-ZINC03300693