MMsINC Database Search


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MMsINC code: MMs00723931

Type: Neutral
Formula: C₁₄H₁₇Cl₂NO₃

SMILES:

Clc1cc(Cl)ccc1OCC(ONC(C(C)(C)C)=C)=O

InChI:

InChI=1/C14H17Cl2NO3/c1-9(14(2,3)4)17-20-13(18)8-19-12-6-5-10(15)7-11(12)16/h5-7,17H,1,8H2,2-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.7601 kcal/mol

Physical Properties
Molecular Weight: 318.2 g/mol	logS: -4.18375	SlogP: 3.9798	Reactive groups: 1

Topological Properties
Globularity: 0.0295491	Sterimol/B1: 3.06304	Sterimol/B2: 3.62356	Sterimol/B3: 3.62475
Sterimol/B4: 6.01868	Sterimol/L: 18.2594

Surface and Volume Properties
Accessible surface: 573.617	Positive charged surface: 272.3	Negative charged surface: 301.318	Volume: 284.5
Hydrophobic surface: 441.676	Hydrophilic surface: 131.941

Pharmacophoric Properties
Hydrogen bond donors: 1	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.