MMsINC Database Search


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MMsINC code: MMs02338607

Type: Neutral
Formula: C₁₄H₁₁Cl₂NO

SMILES:

Clc1cc(cc(Cl)c1C#N)C1(O)C2CCC1C=C2

InChI:

InChI=1/C14H11Cl2NO/c15-12-5-10(6-13(16)11(12)7-17)14(18)8-1-2-9(14)4-3-8/h1-2,5-6,8-9,18H,3-4H2/t8-,9+,14-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.8624 kcal/mol

Physical Properties
Molecular Weight: 280.154 g/mol	logS: -3.69541	SlogP: 3.96018	Reactive groups: 0

Topological Properties
Globularity: 0.184526	Sterimol/B1: 3.42792	Sterimol/B2: 3.73831	Sterimol/B3: 4.16003
Sterimol/B4: 6.08235	Sterimol/L: 13.2362

Surface and Volume Properties
Accessible surface: 451.342	Positive charged surface: 202.209	Negative charged surface: 249.133	Volume: 241.75
Hydrophobic surface: 318.697	Hydrophilic surface: 132.645

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.