MMsINC Database Search


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MMsINC code: MMs02189741

Type: Neutral
Formula: C₁₁H₁₃NO₄

SMILES:

OC(=O)C(NCc1ccccc1)CC(O)=O

InChI:

InChI=1/C11H13NO4/c13-10(14)6-9(11(15)16)12-7-8-4-2-1-3-5-8/h1-5,9,12H,6-7H2,(H,13,14)(H,15,16)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.2373 kcal/mol

Physical Properties
Molecular Weight: 223.228 g/mol	logS: -0.99898	SlogP: 0.9705	Reactive groups: 0

Topological Properties
Globularity: 0.0699699	Sterimol/B1: 2.66729	Sterimol/B2: 3.69553	Sterimol/B3: 4.76597
Sterimol/B4: 4.91736	Sterimol/L: 12.2715

Surface and Volume Properties
Accessible surface: 433.166	Positive charged surface: 254.271	Negative charged surface: 178.895	Volume: 208
Hydrophobic surface: 249.762	Hydrophilic surface: 183.404

Pharmacophoric Properties
Hydrogen bond donors: 5	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

MMs02189742
NANOSIN-ZINC00009349