MMsINC Database Search


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MMsINC code: MMs01415717

Type: Neutral
Formula: C₁₆H₁₄ClNO₅

SMILES:

Clc1cc(C(OCCOc2ccc(cc2)C)=O)c([N+](=O)[O-])cc1

InChI:

InChI=1/C16H14ClNO5/c1-11-2-5-13(6-3-11)22-8-9-23-16(19)14-10-12(17)4-7-15(14)18(20)21/h2-7,10H,8-9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.8208 kcal/mol

Physical Properties
Molecular Weight: 335.743 g/mol	logS: -5.60977	SlogP: 3.79242	Reactive groups: 0

Topological Properties
Globularity: 0.0415529	Sterimol/B1: 2.49149	Sterimol/B2: 4.1071	Sterimol/B3: 5.26022
Sterimol/B4: 5.29925	Sterimol/L: 16.9272

Surface and Volume Properties
Accessible surface: 580.373	Positive charged surface: 282.465	Negative charged surface: 297.908	Volume: 293.375
Hydrophobic surface: 480.865	Hydrophilic surface: 99.508

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.