MMsINC Database Search


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MMsINC code: MMs02352187

Type: Neutral
Formula: C₁₄H₁₀ClNO₅

SMILES:

Clc1cc([N+](=O)[O-])ccc1OCc1cc(ccc1)C(O)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.0863 kcal/mol

Physical Properties
Molecular Weight: 307.689 g/mol	logS: -4.69708	SlogP: 3.7918	Reactive groups: 0

Topological Properties
Globularity: 0.0733654	Sterimol/B1: 2.41649	Sterimol/B2: 3.99797	Sterimol/B3: 4.50357
Sterimol/B4: 6.28347	Sterimol/L: 16.4403

Surface and Volume Properties
Accessible surface: 514.732	Positive charged surface: 211.821	Negative charged surface: 302.911	Volume: 253.5
Hydrophobic surface: 332.493	Hydrophilic surface: 182.239

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs02352188
NCID-ZINC01728963