MMsINC Database Search


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MMsINC code: MMs00607688

Type: Neutral
Formula: C₁₆H₁₄ClNO₅

SMILES:

Clc1cccc([N+](=O)[O-])c1Oc1cc(ccc1)C(OC(C)C)=O

InChI:

InChI=1/C16H14ClNO5/c1-10(2)22-16(19)11-5-3-6-12(9-11)23-15-13(17)7-4-8-14(15)18(20)21/h3-10H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.5782 kcal/mol

Physical Properties
Molecular Weight: 335.743 g/mol	logS: -5.72826	SlogP: 4.6057	Reactive groups: 0

Topological Properties
Globularity: 0.064176	Sterimol/B1: 3.77325	Sterimol/B2: 4.03493	Sterimol/B3: 4.11609
Sterimol/B4: 6.02309	Sterimol/L: 16.8522

Surface and Volume Properties
Accessible surface: 561.495	Positive charged surface: 268.368	Negative charged surface: 293.127	Volume: 292
Hydrophobic surface: 420.91	Hydrophilic surface: 140.585

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.