MMsINC Database Search


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MMsINC code: MMs01552608

Type: Neutral
Formula: C₁₇H₁₄ClNO₆

SMILES:

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

InChI:

InChI=1/C17H14ClNO6/c1-10(16(20)11-3-6-13(24-2)7-4-11)25-17(21)14-9-12(18)5-8-15(14)19(22)23/h3-10H,1-2H3/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.932 kcal/mol

Physical Properties
Molecular Weight: 363.753 g/mol	logS: -5.76797	SlogP: 3.685	Reactive groups: 0

Topological Properties
Globularity: 0.0377028	Sterimol/B1: 2.48161	Sterimol/B2: 3.5795	Sterimol/B3: 4.82082
Sterimol/B4: 6.84949	Sterimol/L: 18.2396

Surface and Volume Properties
Accessible surface: 581.194	Positive charged surface: 277.11	Negative charged surface: 304.083	Volume: 310.5
Hydrophobic surface: 431.173	Hydrophilic surface: 150.021

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.