MMsINC Database Search


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MMsINC code: MMs01444736

Type: Neutral
Formula: C₁₈H₁₇ClN₂O₆

SMILES:

Clc1ccc(cc1)CCNC(=O)COC(=O)c1cc([N+](=O)[O-])c(OC)cc1

InChI:

InChI=1/C18H17ClN2O6/c1-26-16-7-4-13(10-15(16)21(24)25)18(23)27-11-17(22)20-9-8-12-2-5-14(19)6-3-12/h2-7,10H,8-9,11H2,1H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.4045 kcal/mol

Physical Properties
Molecular Weight: 392.795 g/mol	logS: -5.34345	SlogP: 2.77247	Reactive groups: 0

Topological Properties
Globularity: 0.021738	Sterimol/B1: 1.969	Sterimol/B2: 3.61555	Sterimol/B3: 3.62148
Sterimol/B4: 7.26097	Sterimol/L: 21.8938

Surface and Volume Properties
Accessible surface: 669.995	Positive charged surface: 364.143	Negative charged surface: 305.852	Volume: 342.125
Hydrophobic surface: 498.172	Hydrophilic surface: 171.823

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.