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MMsINC code: MMs00728564

Type: Neutral
Formula: C₁₇H₁₇NO₃

SMILES:

O(CC=C)c1ccccc1CNc1cc(ccc1)C(O)=O

InChI:

InChI=1/C17H17NO3/c1-2-10-21-16-9-4-3-6-14(16)12-18-15-8-5-7-13(11-15)17(19)20/h2-9,11,18H,1,10,12H2,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.0197 kcal/mol

Physical Properties
Molecular Weight: 283.327 g/mol	logS: -3.46525	SlogP: 3.8281	Reactive groups: 0

Topological Properties
Globularity: 0.118698	Sterimol/B1: 2.46114	Sterimol/B2: 3.88038	Sterimol/B3: 4.94102
Sterimol/B4: 9.74706	Sterimol/L: 14.8806

Surface and Volume Properties
Accessible surface: 555.187	Positive charged surface: 323.434	Negative charged surface: 231.753	Volume: 281.75
Hydrophobic surface: 380.202	Hydrophilic surface: 174.985

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

MMs00728565
CHEMBRIDGE-ZINC02861952