MMsINC Database Search


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MMsINC code: MMs03212738

Type: Neutral
Formula: C₁₄H₁₁Cl₂NO₃

SMILES:

Clc1cc(Cl)ccc1Oc1cc(C(OC)=O)c(N)cc1

InChI:

InChI=1/C14H11Cl2NO3/c1-19-14(18)10-7-9(3-4-12(10)17)20-13-5-2-8(15)6-11(13)16/h2-7H,17H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.3331 kcal/mol

Physical Properties
Molecular Weight: 312.152 g/mol	logS: -4.73878	SlogP: 4.1545	Reactive groups: 0

Topological Properties
Globularity: 0.10619	Sterimol/B1: 2.44584	Sterimol/B2: 4.216	Sterimol/B3: 4.38357
Sterimol/B4: 8.13686	Sterimol/L: 13.3404

Surface and Volume Properties
Accessible surface: 520.909	Positive charged surface: 268.645	Negative charged surface: 252.265	Volume: 263.75
Hydrophobic surface: 438.501	Hydrophilic surface: 82.408

Pharmacophoric Properties
Hydrogen bond donors: 1	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.