MMsINC Database Search


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MMsINC code: MMs02367847

Type: Ionized
Formula: C₁₄H₉ClNO₅-

SMILES:

Clc1cc([N+](=O)[O-])ccc1OCc1ccc(cc1)C(=O)[O-]

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.1385 kcal/mol

Physical Properties
Molecular Weight: 306.681 g/mol	logS: -4.95753	SlogP: 2.4571	Reactive groups: 0

Topological Properties
Globularity: 0.0151865	Sterimol/B1: 2.47933	Sterimol/B2: 2.55986	Sterimol/B3: 3.01462
Sterimol/B4: 6.22616	Sterimol/L: 17.181

Surface and Volume Properties
Accessible surface: 507.782	Positive charged surface: 185.642	Negative charged surface: 322.14	Volume: 255.625
Hydrophobic surface: 329.31	Hydrophilic surface: 178.472

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs02367846
NCID-ZINC01761928