MMsINC Database Search


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MMsINC code: MMs00602286

Type: Neutral
Formula: C₁₄H₁₂Cl₂N₂O₂

SMILES:

Clc1cc(Cl)ccc1OC(C(=O)Nc1ncccc1)C

InChI:

InChI=1/C14H12Cl2N2O2/c1-9(14(19)18-13-4-2-3-7-17-13)20-12-6-5-10(15)8-11(12)16/h2-9H,1H3,(H,17,18,19)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.5848 kcal/mol

Physical Properties
Molecular Weight: 311.168 g/mol	logS: -4.2806	SlogP: 3.7944	Reactive groups: 0

Topological Properties
Globularity: 0.0387903	Sterimol/B1: 2.31999	Sterimol/B2: 2.47586	Sterimol/B3: 4.63121
Sterimol/B4: 6.31435	Sterimol/L: 17.3137

Surface and Volume Properties
Accessible surface: 533.938	Positive charged surface: 256.455	Negative charged surface: 277.483	Volume: 268.625
Hydrophobic surface: 458.943	Hydrophilic surface: 74.995

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.