MMsINC Database Search


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MMsINC code: MMs02333003

Type: Neutral
Formula: C₁₁H₁₅ClN₂O₂

SMILES:

ClCCNC(=O)Nc1ccc(cc1)CCO

InChI:

InChI=1/C11H15ClN2O2/c12-6-7-13-11(16)14-10-3-1-9(2-4-10)5-8-15/h1-4,15H,5-8H2,(H2,13,14,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.0688 kcal/mol

Physical Properties
Molecular Weight: 242.706 g/mol	logS: -2.02596	SlogP: 1.58167	Reactive groups: 1

Topological Properties
Globularity: 0.0300671	Sterimol/B1: 2.51243	Sterimol/B2: 2.69489	Sterimol/B3: 3.03752
Sterimol/B4: 5.15056	Sterimol/L: 17.4457

Surface and Volume Properties
Accessible surface: 485.427	Positive charged surface: 302.861	Negative charged surface: 182.566	Volume: 225.25
Hydrophobic surface: 293.387	Hydrophilic surface: 192.04

Pharmacophoric Properties
Hydrogen bond donors: 3	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.