MMsINC Database Search


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MMsINC code: MMs02277266

Type: Neutral
Formula: C₁₇H₁₄Cl₃NO₄

SMILES:

ClC(Cl)(Cl)C(C)c1cc(OC(=O)c2ccc([N+](=O)[O-])cc2)ccc1C

InChI:

InChI=1/C17H14Cl3NO4/c1-10-3-8-14(9-15(10)11(2)17(18,19)20)25-16(22)12-4-6-13(7-5-12)21(23)24/h3-9,11H,1-2H3/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.7 kcal/mol

Physical Properties
Molecular Weight: 402.661 g/mol	logS: -7.40765	SlogP: 6.01602	Reactive groups: 0

Topological Properties
Globularity: 0.0755622	Sterimol/B1: 3.07489	Sterimol/B2: 3.7975	Sterimol/B3: 4.48827
Sterimol/B4: 6.89176	Sterimol/L: 17.2036

Surface and Volume Properties
Accessible surface: 595.265	Positive charged surface: 213.369	Negative charged surface: 381.896	Volume: 329
Hydrophobic surface: 323.045	Hydrophilic surface: 272.22

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

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Ions/Tautomers related molecules: no related molecules available.