MMsINC Database Search


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MMsINC code: MMs00460508

Type: Neutral
Formula: C₂₀H₂₀N₂O₅

SMILES:

O(C)c1c2c(n(C)c(c2)C(=O)NC(C(O)=O)c2ccccc2)c(OC)cc1

InChI:

InChI=1/C20H20N2O5/c1-22-14(11-13-15(26-2)9-10-16(27-3)18(13)22)19(23)21-17(20(24)25)12-7-5-4-6-8-12/h4-11,17H,1-3H3,(H,21,23)(H,24,25)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.1796 kcal/mol

Physical Properties
Molecular Weight: 368.389 g/mol	logS: -3.73234	SlogP: 3.2059	Reactive groups: 0

Topological Properties
Globularity: 0.0538398	Sterimol/B1: 1.98519	Sterimol/B2: 3.1743	Sterimol/B3: 4.74687
Sterimol/B4: 9.47067	Sterimol/L: 16.6708

Surface and Volume Properties
Accessible surface: 631.373	Positive charged surface: 427.831	Negative charged surface: 198.66	Volume: 345.25
Hydrophobic surface: 508.241	Hydrophilic surface: 123.132

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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

MMs00460509
AURORAFEINCHEMIE-ZINC04000243