MMsINC Database Search


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MMsINC code: MMs00748278

Type: Neutral
Formula: C₁₄H₁₀ClNO₅

SMILES:

Clc1ccc(OCC(Oc2ccc([N+](=O)[O-])cc2)=O)cc1

InChI:

InChI=1/C14H10ClNO5/c15-10-1-5-12(6-2-10)20-9-14(17)21-13-7-3-11(4-8-13)16(18)19/h1-8H,9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.7989 kcal/mol

Physical Properties
Molecular Weight: 307.689 g/mol	logS: -5.10028	SlogP: 3.2326	Reactive groups: 0

Topological Properties
Globularity: 0.0348609	Sterimol/B1: 2.32947	Sterimol/B2: 2.85199	Sterimol/B3: 3.87167
Sterimol/B4: 4.39113	Sterimol/L: 18.9346

Surface and Volume Properties
Accessible surface: 529.041	Positive charged surface: 218.495	Negative charged surface: 310.545	Volume: 256.875
Hydrophobic surface: 403.501	Hydrophilic surface: 125.54

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.