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MMsINC code: MMs03234284

Type: Neutral
Formula: C₁₅H₁₇NO₃

SMILES:

Oc1ccc(cc1)CC\N=C/C1C(=O)CCCC1=O

InChI:

InChI=1/C15H17NO3/c17-12-6-4-11(5-7-12)8-9-16-10-13-14(18)2-1-3-15(13)19/h4-7,10,13,17H,1-3,8-9H2/b16-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=2.89052e+08 kcal/mol

Physical Properties
Molecular Weight: 259.305 g/mol	logS: -1.71891	SlogP: 1.94377	Reactive groups: 0

Topological Properties
Globularity: 0.114293	Sterimol/B1: 2.85866	Sterimol/B2: 3.90953	Sterimol/B3: 4.20831
Sterimol/B4: 5.01543	Sterimol/L: 14.8559

Surface and Volume Properties
Accessible surface: 503.757	Positive charged surface: 315.758	Negative charged surface: 187.999	Volume: 252.25
Hydrophobic surface: 359.386	Hydrophilic surface: 144.371

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs03234285
PUBCHEM-ZINC05294633