MMsINC Database Search


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MMsINC code: MMs02877942

Type: Neutral
Formula: C₁₁H₁₅ClN₂O

SMILES:

Clc1cc(NC(=O)NCCCC)ccc1

InChI:

InChI=1/C11H15ClN2O/c1-2-3-7-13-11(15)14-10-6-4-5-9(12)8-10/h4-6,8H,2-3,7H2,1H3,(H2,13,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=10.7115 kcal/mol

Physical Properties
Molecular Weight: 226.707 g/mol	logS: -3.20668	SlogP: 3.2616	Reactive groups: 0

Topological Properties
Globularity: 0.020765	Sterimol/B1: 2.69622	Sterimol/B2: 2.78716	Sterimol/B3: 3.79784
Sterimol/B4: 4.17427	Sterimol/L: 16.424

Surface and Volume Properties
Accessible surface: 465.001	Positive charged surface: 280.649	Negative charged surface: 184.352	Volume: 219.25
Hydrophobic surface: 374.815	Hydrophilic surface: 90.186

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.