MMsINC Database Search


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MMsINC code: MMs00748558

Type: Neutral
Formula: C₂₀H₁₈N₂O₅

SMILES:

O(CCOc1ccc(cc1)C)c1cc(ccc1)C=C1C(=O)NC(=O)NC1=O

InChI:

InChI=1/C20H18N2O5/c1-13-5-7-15(8-6-13)26-9-10-27-16-4-2-3-14(11-16)12-17-18(23)21-20(25)22-19(17)24/h2-8,11-12H,9-10H2,1H3,(H2,21,22,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.9327 kcal/mol

Physical Properties
Molecular Weight: 366.373 g/mol	logS: -5.18012	SlogP: 2.20222	Reactive groups: 0

Topological Properties
Globularity: 0.0329332	Sterimol/B1: 2.91539	Sterimol/B2: 3.54766	Sterimol/B3: 3.98726
Sterimol/B4: 6.00679	Sterimol/L: 21.2818

Surface and Volume Properties
Accessible surface: 641.442	Positive charged surface: 387.299	Negative charged surface: 254.143	Volume: 334
Hydrophobic surface: 446.469	Hydrophilic surface: 194.973

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.