MMsINC Database Search


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MMsINC code: MMs02211232

Type: Neutral
Formula: C₁₆H₁₇NO₃

SMILES:

O(Cc1ccccc1)c1cc(ccc1)C(N)(C(O)=O)C

InChI:

InChI=1/C16H17NO3/c1-16(17,15(18)19)13-8-5-9-14(10-13)20-11-12-6-3-2-4-7-12/h2-10H,11,17H2,1H3,(H,18,19)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.603 kcal/mol

Physical Properties
Molecular Weight: 271.316 g/mol	logS: -3.19113	SlogP: 3.102	Reactive groups: 0

Topological Properties
Globularity: 0.0814633	Sterimol/B1: 2.84043	Sterimol/B2: 4.36619	Sterimol/B3: 4.68271
Sterimol/B4: 4.75497	Sterimol/L: 15.528

Surface and Volume Properties
Accessible surface: 517.989	Positive charged surface: 301.864	Negative charged surface: 216.124	Volume: 266
Hydrophobic surface: 368.37	Hydrophilic surface: 149.619

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

MMs02211233
NANOSIN-ZINC04747386