MMsINC Database Search


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MMsINC code: MMs00490179

Type: Neutral
Formula: C₁₄H₁₃Cl₂NO

SMILES:

Clc1ccc(cc1)C(O)(CN)c1ccc(Cl)cc1

InChI:

InChI=1/C14H13Cl2NO/c15-12-5-1-10(2-6-12)14(18,9-17)11-3-7-13(16)8-4-11/h1-8,18H,9,17H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.2535 kcal/mol

Physical Properties
Molecular Weight: 282.17 g/mol	logS: -4.08374	SlogP: 3.4995	Reactive groups: 0

Topological Properties
Globularity: 0.326299	Sterimol/B1: 2.82479	Sterimol/B2: 4.47953	Sterimol/B3: 4.86039
Sterimol/B4: 5.26608	Sterimol/L: 13.8556

Surface and Volume Properties
Accessible surface: 478.047	Positive charged surface: 205.738	Negative charged surface: 272.309	Volume: 250.25
Hydrophobic surface: 401.226	Hydrophilic surface: 76.821

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.