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MMsINC code: MMs02875039

Type: Neutral
Formula: C₁₆H₁₇NO₃

SMILES:

O(Cc1ccc(cc1)-c1ccccc1CC(O)=O)CN

InChI:

InChI=1/C16H17NO3/c17-11-20-10-12-5-7-13(8-6-12)15-4-2-1-3-14(15)9-16(18)19/h1-8H,9-11,17H2,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.2493 kcal/mol

Physical Properties
Molecular Weight: 271.316 g/mol	logS: -3.35519	SlogP: 2.67987	Reactive groups: 0

Topological Properties
Globularity: 0.0836887	Sterimol/B1: 3.02183	Sterimol/B2: 3.51627	Sterimol/B3: 4.14143
Sterimol/B4: 6.63039	Sterimol/L: 15.8274

Surface and Volume Properties
Accessible surface: 519.493	Positive charged surface: 343.396	Negative charged surface: 174.123	Volume: 268.25
Hydrophobic surface: 341.909	Hydrophilic surface: 177.584

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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

MMs02875040
PUBCHEM-ZINC02135772