MMsINC Database Search


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MMsINC code: MMs00079576

Type: Neutral
Formula: C₁₄H₁₇Cl₂NO₂

SMILES:

Clc1cc(Cl)ccc1OCC(=O)N1CCC(CC1)C

InChI:

InChI=1/C14H17Cl2NO2/c1-10-4-6-17(7-5-10)14(18)9-19-13-3-2-11(15)8-12(13)16/h2-3,8,10H,4-7,9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.0201 kcal/mol

Physical Properties
Molecular Weight: 302.201 g/mol	logS: -4.23979	SlogP: 3.6307	Reactive groups: 0

Topological Properties
Globularity: 0.0410216	Sterimol/B1: 2.52143	Sterimol/B2: 3.05949	Sterimol/B3: 4.21569
Sterimol/B4: 5.95622	Sterimol/L: 16.7439

Surface and Volume Properties
Accessible surface: 529.909	Positive charged surface: 288.814	Negative charged surface: 241.095	Volume: 272.75
Hydrophobic surface: 470.509	Hydrophilic surface: 59.4

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.