MMsINC Database Search


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MMsINC code: MMs02742201

Type: Neutral
Formula: C₁₅H₁₁Cl₂NO₅

SMILES:

Clc1cc(Cl)ccc1Oc1cc(C(OCC)=O)c([N+](=O)[O-])cc1

InChI:

InChI=1/C15H11Cl2NO5/c1-2-22-15(19)11-8-10(4-5-13(11)18(20)21)23-14-6-3-9(16)7-12(14)17/h3-8H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.7812 kcal/mol

Physical Properties
Molecular Weight: 356.161 g/mol	logS: -6.13534	SlogP: 4.8706	Reactive groups: 0

Topological Properties
Globularity: 0.10139	Sterimol/B1: 2.05434	Sterimol/B2: 3.69576	Sterimol/B3: 4.64722
Sterimol/B4: 8.88975	Sterimol/L: 13.3701

Surface and Volume Properties
Accessible surface: 570.68	Positive charged surface: 237.975	Negative charged surface: 332.705	Volume: 286.5
Hydrophobic surface: 449.479	Hydrophilic surface: 121.201

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.