MMsINC Database Search


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MMsINC code: MMs01468112

Type: Neutral
Formula: C₁₈H₁₆ClNO₆

SMILES:

Clc1cc(C(OC(C(=O)c2ccc(OCC)cc2)C)=O)c([N+](=O)[O-])cc1

InChI:

InChI=1/C18H16ClNO6/c1-3-25-14-7-4-12(5-8-14)17(21)11(2)26-18(22)15-10-13(19)6-9-16(15)20(23)24/h4-11H,3H2,1-2H3/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.827 kcal/mol

Physical Properties
Molecular Weight: 377.78 g/mol	logS: -6.09518	SlogP: 4.0751	Reactive groups: 0

Topological Properties
Globularity: 0.0343338	Sterimol/B1: 2.35885	Sterimol/B2: 4.44038	Sterimol/B3: 4.82123
Sterimol/B4: 5.94724	Sterimol/L: 19.2042

Surface and Volume Properties
Accessible surface: 621.132	Positive charged surface: 294.327	Negative charged surface: 326.805	Volume: 327.625
Hydrophobic surface: 451.031	Hydrophilic surface: 170.101

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.