MMsINC Database Search


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MMsINC code: MMs00258711

Type: Neutral
Formula: C₂₁H₂₀N₂O₅

SMILES:

O=C1N(C(C=C1Nc1ccccc1C(O)=O)(C(OCC)=O)C)c1ccccc1

InChI:

InChI=1/C21H20N2O5/c1-3-28-20(27)21(2)13-17(18(24)23(21)14-9-5-4-6-10-14)22-16-12-8-7-11-15(16)19(25)26/h4-13,22H,3H2,1-2H3,(H,25,26)/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.736 kcal/mol

Physical Properties
Molecular Weight: 380.4 g/mol	logS: -4.82398	SlogP: 3.0492	Reactive groups: 0

Topological Properties
Globularity: 0.313461	Sterimol/B1: 2.22993	Sterimol/B2: 2.80207	Sterimol/B3: 6.78982
Sterimol/B4: 8.36015	Sterimol/L: 13.8563

Surface and Volume Properties
Accessible surface: 605.648	Positive charged surface: 375.973	Negative charged surface: 229.675	Volume: 352.25
Hydrophobic surface: 446.485	Hydrophilic surface: 159.163

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs00258712
ASINEX-ZINC01823490