MMsINC Database Search


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MMsINC code: MMs00045728

Type: Neutral
Formula: C₁₄H₁₀ClNO₄

SMILES:

Clc1cc(ccc1[N+](=O)[O-])C(=O)c1ccc(OC)cc1

InChI:

InChI=1/C14H10ClNO4/c1-20-11-5-2-9(3-6-11)14(17)10-4-7-13(16(18)19)12(15)8-10/h2-8H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.759 kcal/mol

Physical Properties
Molecular Weight: 291.69 g/mol	logS: -5.03259	SlogP: 3.4878	Reactive groups: 0

Topological Properties
Globularity: 0.0237854	Sterimol/B1: 2.53669	Sterimol/B2: 3.22471	Sterimol/B3: 4.26926
Sterimol/B4: 5.19057	Sterimol/L: 16.1414

Surface and Volume Properties
Accessible surface: 477.737	Positive charged surface: 223.705	Negative charged surface: 254.032	Volume: 246.125
Hydrophobic surface: 359.283	Hydrophilic surface: 118.454

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.