MMsINC Database Search


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MMsINC code: MMs02694611

Type: Neutral
Formula: C₁₅H₁₂ClNO₄

SMILES:

Clc1c(cc(OC(=O)c2ccc([N+](=O)[O-])cc2)cc1C)C

InChI:

InChI=1/C15H12ClNO4/c1-9-7-13(8-10(2)14(9)16)21-15(18)11-3-5-12(6-4-11)17(19)20/h3-8H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.6775 kcal/mol

Physical Properties
Molecular Weight: 305.717 g/mol	logS: -5.3444	SlogP: 4.08424	Reactive groups: 0

Topological Properties
Globularity: 0.0558472	Sterimol/B1: 2.22951	Sterimol/B2: 2.97762	Sterimol/B3: 4.05274
Sterimol/B4: 7.28711	Sterimol/L: 16.8407

Surface and Volume Properties
Accessible surface: 521.235	Positive charged surface: 229.782	Negative charged surface: 291.453	Volume: 267.375
Hydrophobic surface: 410.8	Hydrophilic surface: 110.435

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.