MMsINC Database Search


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MMsINC code: MMs02932511

Type: Neutral
Formula: C₂₁H₁₇NO₄

SMILES:

O1N=C(\C(=C/c2cc(OCC)c(OCC#C)cc2)\C1=O)c1ccccc1

InChI:

InChI=1/C21H17NO4/c1-3-12-25-18-11-10-15(14-19(18)24-4-2)13-17-20(22-26-21(17)23)16-8-6-5-7-9-16/h1,5-11,13-14H,4,12H2,2H3/b17-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=161.265 kcal/mol

Physical Properties
Molecular Weight: 347.37 g/mol	logS: -6.40363	SlogP: 3.44181	Reactive groups: 0

Topological Properties
Globularity: 0.150804	Sterimol/B1: 2.53718	Sterimol/B2: 3.20373	Sterimol/B3: 4.2982
Sterimol/B4: 9.13816	Sterimol/L: 14.6553

Surface and Volume Properties
Accessible surface: 580.922	Positive charged surface: 306.261	Negative charged surface: 274.661	Volume: 333.125
Hydrophobic surface: 431.354	Hydrophilic surface: 149.568

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.