MMsINC Database Search


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MMsINC code: MMs01457110

Type: Neutral
Formula: C₁₈H₁₇ClN₂O₆

SMILES:

Clc1cc([N+](=O)[O-])c(Oc2ccc(cc2)C(OCC(=O)NCCC)=O)cc1

InChI:

InChI=1/C18H17ClN2O6/c1-2-9-20-17(22)11-26-18(23)12-3-6-14(7-4-12)27-16-8-5-13(19)10-15(16)21(24)25/h3-8,10H,2,9,11H2,1H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.6615 kcal/mol

Physical Properties
Molecular Weight: 392.795 g/mol	logS: -5.77539	SlogP: 3.7235	Reactive groups: 0

Topological Properties
Globularity: 0.0405945	Sterimol/B1: 3.37917	Sterimol/B2: 4.01647	Sterimol/B3: 4.43086
Sterimol/B4: 4.80353	Sterimol/L: 21.6563

Surface and Volume Properties
Accessible surface: 669.991	Positive charged surface: 350.348	Negative charged surface: 319.644	Volume: 342.625
Hydrophobic surface: 476.422	Hydrophilic surface: 193.569

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.