MMsINC Database Search


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MMsINC code: MMs01591141

Type: Neutral
Formula: C₁₇H₁₄ClNO₄

SMILES:

Clc1ccc(cc1[N+](=O)[O-])C(=O)\C=C\c1ccccc1OCC

InChI:

InChI=1/C17H14ClNO4/c1-2-23-17-6-4-3-5-12(17)8-10-16(20)13-7-9-14(18)15(11-13)19(21)22/h3-11H,2H2,1H3/b10-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.879 kcal/mol

Physical Properties
Molecular Weight: 331.755 g/mol	logS: -5.86562	SlogP: 4.543	Reactive groups: 1

Topological Properties
Globularity: 0.00477032	Sterimol/B1: 1.969	Sterimol/B2: 2.3784	Sterimol/B3: 2.37863
Sterimol/B4: 8.46855	Sterimol/L: 16.9366

Surface and Volume Properties
Accessible surface: 568.152	Positive charged surface: 258.11	Negative charged surface: 310.043	Volume: 297.625
Hydrophobic surface: 436.054	Hydrophilic surface: 132.098

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.