MMsINC Database Search


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MMsINC code: MMs01588578

Type: Neutral
Formula: C₁₆H₁₄ClNO₄

SMILES:

Clc1cc([N+](=O)[O-])ccc1OCC(=O)c1ccc(cc1)CC

InChI:

InChI=1/C16H14ClNO4/c1-2-11-3-5-12(6-4-11)15(19)10-22-16-8-7-13(18(20)21)9-14(16)17/h3-9H,2,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.4953 kcal/mol

Physical Properties
Molecular Weight: 319.744 g/mol	logS: -6.04817	SlogP: 4.07227	Reactive groups: 0

Topological Properties
Globularity: 0.0146959	Sterimol/B1: 2.07196	Sterimol/B2: 3.41004	Sterimol/B3: 3.4702
Sterimol/B4: 6.18634	Sterimol/L: 18.4365

Surface and Volume Properties
Accessible surface: 553.107	Positive charged surface: 247.942	Negative charged surface: 305.165	Volume: 281.5
Hydrophobic surface: 409.582	Hydrophilic surface: 143.525

Pharmacophoric Properties
Hydrogen bond donors: 0	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.