MMsINC Database Search


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MMsINC code: MMs02482634

Type: Neutral
Formula: C₂₀H₂₂N₂O₆

SMILES:

O=C1c2c(C(=O)c3c1cccc3)c(NCC(O)CO)ccc2NCC(O)CO

InChI:

InChI=1/C20H22N2O6/c23-9-11(25)7-21-15-5-6-16(22-8-12(26)10-24)18-17(15)19(27)13-3-1-2-4-14(13)20(18)28/h1-6,11-12,21-26H,7-10H2/t11-,12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.072 kcal/mol

Physical Properties
Molecular Weight: 386.404 g/mol	logS: -2.66776	SlogP: -0.0078	Reactive groups: 0

Topological Properties
Globularity: 0.0248457	Sterimol/B1: 2.42874	Sterimol/B2: 3.16723	Sterimol/B3: 3.28493
Sterimol/B4: 10.6472	Sterimol/L: 17.9984

Surface and Volume Properties
Accessible surface: 641.694	Positive charged surface: 437.025	Negative charged surface: 204.669	Volume: 351.5
Hydrophobic surface: 389.697	Hydrophilic surface: 251.997

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.