MMsINC Database Search


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MMsINC code: MMs00161507

Type: Neutral
Formula: C₂₀H₁₈N₂O₇

SMILES:

O(C)c1cc(C(O)=O)c(NC(=O)CCN2C(=O)c3c(cccc3)C2=O)cc1OC

InChI:

InChI=1/C20H18N2O7/c1-28-15-9-13(20(26)27)14(10-16(15)29-2)21-17(23)7-8-22-18(24)11-5-3-4-6-12(11)19(22)25/h3-6,9-10H,7-8H2,1-2H3,(H,21,23)(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.6941 kcal/mol

Physical Properties
Molecular Weight: 398.371 g/mol	logS: -3.88324	SlogP: 2.0268	Reactive groups: 0

Topological Properties
Globularity: 0.028239	Sterimol/B1: 3.56847	Sterimol/B2: 3.66615	Sterimol/B3: 5.48881
Sterimol/B4: 6.5189	Sterimol/L: 20.2958

Surface and Volume Properties
Accessible surface: 651.799	Positive charged surface: 438.667	Negative charged surface: 213.132	Volume: 351
Hydrophobic surface: 441.838	Hydrophilic surface: 209.961

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 7	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

MMs00161508
ASINEX-ZINC00781727