MMsINC Database Search


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MMsINC code: MMs01415761

Type: Neutral
Formula: C₁₇H₁₆ClNO₆

SMILES:

Clc1cc(C(OCCOc2ccc(OCC)cc2)=O)c([N+](=O)[O-])cc1

InChI:

InChI=1/C17H16ClNO6/c1-2-23-13-4-6-14(7-5-13)24-9-10-25-17(20)15-11-12(18)3-8-16(15)19(21)22/h3-8,11H,2,9-10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.1747 kcal/mol

Physical Properties
Molecular Weight: 365.769 g/mol	logS: -5.51344	SlogP: 3.8827	Reactive groups: 0

Topological Properties
Globularity: 0.0436357	Sterimol/B1: 2.36498	Sterimol/B2: 4.54053	Sterimol/B3: 4.98479
Sterimol/B4: 5.56382	Sterimol/L: 18.7026

Surface and Volume Properties
Accessible surface: 630.934	Positive charged surface: 331.535	Negative charged surface: 299.399	Volume: 316.625
Hydrophobic surface: 500.946	Hydrophilic surface: 129.988

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.