MMsINC Database Search


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MMsINC code: MMs03777543

Type: Neutral
Formula: C₁₁H₁₃NO₄

SMILES:

O1c2cc(ccc2OC1)CCC(N)C(O)=O

InChI:

InChI=1/C11H13NO4/c12-8(11(13)14)3-1-7-2-4-9-10(5-7)16-6-15-9/h2,4-5,8H,1,3,6,12H2,(H,13,14)/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.733 kcal/mol

Physical Properties
Molecular Weight: 223.228 g/mol	logS: -1.26398	SlogP: 0.75977	Reactive groups: 0

Topological Properties
Globularity: 0.078243	Sterimol/B1: 2.65607	Sterimol/B2: 2.70404	Sterimol/B3: 3.88292
Sterimol/B4: 5.01221	Sterimol/L: 13.4294

Surface and Volume Properties
Accessible surface: 434.322	Positive charged surface: 289.971	Negative charged surface: 144.35	Volume: 203.625
Hydrophobic surface: 233.226	Hydrophilic surface: 201.096

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	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

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Ions/Tautomers related molecules: no related molecules available.