MMsINC Database Search


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MMsINC code: MMs03218760

Type: Neutral
Formula: C₁₅H₁₆Cl₂N₂O₇

SMILES:

ClC(Cl)C(=O)NC(C(OC(=O)C)c1ccc([N+](=O)[O-])cc1)COC(=O)C

InChI:

InChI=1/C15H16Cl2N2O7/c1-8(20)25-7-12(18-15(22)14(16)17)13(26-9(2)21)10-3-5-11(6-4-10)19(23)24/h3-6,12-14H,7H2,1-2H3,(H,18,22)/t12-,13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.9023 kcal/mol

Physical Properties
Molecular Weight: 407.206 g/mol	logS: -4.56359	SlogP: 2.566	Reactive groups: 0

Topological Properties
Globularity: 0.197604	Sterimol/B1: 3.41997	Sterimol/B2: 5.73088	Sterimol/B3: 6.19993
Sterimol/B4: 7.31669	Sterimol/L: 15.7575

Surface and Volume Properties
Accessible surface: 626.606	Positive charged surface: 266.513	Negative charged surface: 360.093	Volume: 331.625
Hydrophobic surface: 329.635	Hydrophilic surface: 296.971

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.