MMsINC Database Search


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MMsINC code: MMs02864774

Type: Neutral
Formula: C₁₁H₁₃NO₄

SMILES:

O(C)c1ccc(cc1)C(CC(=O)N)C(O)=O

InChI:

InChI=1/C11H13NO4/c1-16-8-4-2-7(3-5-8)9(11(14)15)6-10(12)13/h2-5,9H,6H2,1H3,(H2,12,13)(H,14,15)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.9935 kcal/mol

Physical Properties
Molecular Weight: 223.228 g/mol	logS: -1.50117	SlogP: 0.7388	Reactive groups: 0

Topological Properties
Globularity: 0.127225	Sterimol/B1: 2.8708	Sterimol/B2: 3.62781	Sterimol/B3: 3.6513
Sterimol/B4: 4.38229	Sterimol/L: 14.0116

Surface and Volume Properties
Accessible surface: 428.509	Positive charged surface: 298.24	Negative charged surface: 130.269	Volume: 206
Hydrophobic surface: 245.096	Hydrophilic surface: 183.413

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs02864775
PUBCHEM-ZINC02045733