MMsINC Database Search


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MMsINC code: MMs02366533

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.6848 kcal/mol

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

Topological Properties
Globularity: 0.0731003	Sterimol/B1: 2.33903	Sterimol/B2: 2.81483	Sterimol/B3: 3.62767
Sterimol/B4: 5.47513	Sterimol/L: 13.5991

Surface and Volume Properties
Accessible surface: 429.999	Positive charged surface: 280.534	Negative charged surface: 149.465	Volume: 204.375
Hydrophobic surface: 229.109	Hydrophilic surface: 200.89

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.