MMsINC Database Search


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MMsINC code: MMs01263953

Type: Neutral
Formula: C₁₂H₁₅Cl₂NO₃

SMILES:

Clc1cc(Cl)ccc1OCC(=O)NC(COC)C

InChI:

InChI=1/C12H15Cl2NO3/c1-8(6-17-2)15-12(16)7-18-11-4-3-9(13)5-10(11)14/h3-5,8H,6-7H2,1-2H3,(H,15,16)/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.9293 kcal/mol

Physical Properties
Molecular Weight: 292.162 g/mol	logS: -3.54626	SlogP: 2.5233	Reactive groups: 0

Topological Properties
Globularity: 0.0317882	Sterimol/B1: 2.23942	Sterimol/B2: 3.20265	Sterimol/B3: 4.16162
Sterimol/B4: 5.7804	Sterimol/L: 17.0424

Surface and Volume Properties
Accessible surface: 535.036	Positive charged surface: 308.907	Negative charged surface: 226.129	Volume: 256.375
Hydrophobic surface: 466.053	Hydrophilic surface: 68.983

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.