MMsINC Database Search


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MMsINC code: MMs02462063

Type: Neutral
Formula: C₁₂H₂₂ClN₃O₇

SMILES:

ClCCN(N=O)C(=O)NC(C(OC)C(OC)C(O)COC)C=O

InChI:

InChI=1/C12H22ClN3O7/c1-21-7-9(18)11(23-3)10(22-2)8(6-17)14-12(19)16(15-20)5-4-13/h6,8-11,18H,4-5,7H2,1-3H3,(H,14,19)/t8-,9-,10-,11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.9249 kcal/mol

Physical Properties
Molecular Weight: 355.775 g/mol	logS: -1.06089	SlogP: -0.477	Reactive groups: 1

Topological Properties
Globularity: 0.103026	Sterimol/B1: 2.19425	Sterimol/B2: 3.79164	Sterimol/B3: 4.74209
Sterimol/B4: 8.23015	Sterimol/L: 17.2616

Surface and Volume Properties
Accessible surface: 589.458	Positive charged surface: 386.888	Negative charged surface: 202.57	Volume: 307.875
Hydrophobic surface: 393.705	Hydrophilic surface: 195.753

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 8	Acid groups: 0	Basic groups: 0
Chiral centers: 4

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.