MMsINC Database Search


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MMsINC code: MMs03481500

Type: Neutral
Formula: C₁₄H₁₁Cl₂NO₄

SMILES:

Clc1cc(Cl)ccc1Oc1cc(C(OC)=O)c(NO)cc1

InChI:

InChI=1/C14H11Cl2NO4/c1-20-14(18)10-7-9(3-4-12(10)17-19)21-13-5-2-8(15)6-11(13)16/h2-7,17,19H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.7393 kcal/mol

Physical Properties
Molecular Weight: 328.151 g/mol	logS: -4.54217	SlogP: 4.3734	Reactive groups: 0

Topological Properties
Globularity: 0.107352	Sterimol/B1: 2.42796	Sterimol/B2: 4.27389	Sterimol/B3: 4.53336
Sterimol/B4: 8.32759	Sterimol/L: 13.7972

Surface and Volume Properties
Accessible surface: 539.837	Positive charged surface: 273.414	Negative charged surface: 266.423	Volume: 271.625
Hydrophobic surface: 436.843	Hydrophilic surface: 102.994

Pharmacophoric Properties
Hydrogen bond donors: 2	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.