MMsINC Database Search


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MMsINC code: MMs02631708

Type: Neutral
Formula: C₂₀H₁₇NO₄

SMILES:

O(C(=O)c1ccc(cc1)C)c1ccc(cc1)\C=C(\C#N)/C(OCC)=O

InChI:

InChI=1/C20H17NO4/c1-3-24-19(22)17(13-21)12-15-6-10-18(11-7-15)25-20(23)16-8-4-14(2)5-9-16/h4-12H,3H2,1-2H3/b17-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.3926 kcal/mol

Physical Properties
Molecular Weight: 335.359 g/mol	logS: -5.57458	SlogP: 3.6843	Reactive groups: 0

Topological Properties
Globularity: 0.0202652	Sterimol/B1: 2.84501	Sterimol/B2: 2.85003	Sterimol/B3: 3.51777
Sterimol/B4: 5.52555	Sterimol/L: 21.9803

Surface and Volume Properties
Accessible surface: 633.875	Positive charged surface: 363.642	Negative charged surface: 270.233	Volume: 326.25
Hydrophobic surface: 484.109	Hydrophilic surface: 149.766

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