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MMsINC code: MMs02875471

Type: Neutral
Formula: C₁₆H₁₇NO₃

SMILES:

O(CNc1ccccc1-c1ccc(cc1)CC(O)=O)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.9154 kcal/mol

Physical Properties
Molecular Weight: 271.316 g/mol	logS: -3.48673	SlogP: 2.99647	Reactive groups: 0

Topological Properties
Globularity: 0.0824493	Sterimol/B1: 2.2694	Sterimol/B2: 2.58477	Sterimol/B3: 4.2277
Sterimol/B4: 9.19718	Sterimol/L: 14.4556

Surface and Volume Properties
Accessible surface: 518.88	Positive charged surface: 347.487	Negative charged surface: 168.144	Volume: 269.375
Hydrophobic surface: 399.035	Hydrophilic surface: 119.845

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

MMs02875472
PUBCHEM-ZINC02136508