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MMsINC code: MMs00728315

Type: Neutral
Formula: C₁₇H₁₇NO₃

SMILES:

O(CC=C)c1cc(ccc1)CNc1cc(ccc1)C(O)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.9497 kcal/mol

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

Topological Properties
Globularity: 0.0633192	Sterimol/B1: 2.1618	Sterimol/B2: 3.28132	Sterimol/B3: 4.27425
Sterimol/B4: 6.38401	Sterimol/L: 17.8671

Surface and Volume Properties
Accessible surface: 561.103	Positive charged surface: 327.901	Negative charged surface: 233.201	Volume: 282.125
Hydrophobic surface: 378.889	Hydrophilic surface: 182.214

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

MMs00728316
CHEMBRIDGE-ZINC02860863