MMsINC Database Search


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MMsINC code: MMs00257514

Type: Neutral
Formula: C₁₆H₁₁Cl₂NO₃

SMILES:

Clc1cc(ccc1Cl)-c1oc(cc1)\C=C(\C#N)/C(OCC)=O

InChI:

InChI=1/C16H11Cl2NO3/c1-2-21-16(20)11(9-19)7-12-4-6-15(22-12)10-3-5-13(17)14(18)8-10/h3-8H,2H2,1H3/b11-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.8032 kcal/mol

Physical Properties
Molecular Weight: 336.174 g/mol	logS: -6.60193	SlogP: 4.72348	Reactive groups: 0

Topological Properties
Globularity: 0.00518692	Sterimol/B1: 2.37495	Sterimol/B2: 2.37523	Sterimol/B3: 3.41237
Sterimol/B4: 6.97764	Sterimol/L: 18.2344

Surface and Volume Properties
Accessible surface: 562.7	Positive charged surface: 257.668	Negative charged surface: 305.032	Volume: 293
Hydrophobic surface: 447.876	Hydrophilic surface: 114.824

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.