MMsINC Database Search


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MMsINC code: MMs00097077

Type: Neutral
Formula: C₁₁H₁₃ClN₂O

SMILES:

Clc1cc(NC(=O)N2CCCC2)ccc1

InChI:

InChI=1/C11H13ClN2O/c12-9-4-3-5-10(8-9)13-11(15)14-6-1-2-7-14/h3-5,8H,1-2,6-7H2,(H,13,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.5216 kcal/mol

Physical Properties
Molecular Weight: 224.691 g/mol	logS: -2.60887	SlogP: 2.9677	Reactive groups: 0

Topological Properties
Globularity: 0.0430596	Sterimol/B1: 2.4765	Sterimol/B2: 2.80392	Sterimol/B3: 3.53017
Sterimol/B4: 5.50828	Sterimol/L: 13.6848

Surface and Volume Properties
Accessible surface: 437.253	Positive charged surface: 263.198	Negative charged surface: 174.054	Volume: 210
Hydrophobic surface: 399.014	Hydrophilic surface: 38.239

Pharmacophoric Properties
Hydrogen bond donors: 1	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.