MMsINC Database Search


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MMsINC code: MMs00690832

Type: Neutral
Formula: C₁₁H₁₅ClN₂O

SMILES:

Clc1cc(NC(=O)NC(CC)C)ccc1

InChI:

InChI=1/C11H15ClN2O/c1-3-8(2)13-11(15)14-10-6-4-5-9(12)7-10/h4-8H,3H2,1-2H3,(H2,13,14,15)/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=12.7486 kcal/mol

Physical Properties
Molecular Weight: 226.707 g/mol	logS: -3.01867	SlogP: 3.26	Reactive groups: 0

Topological Properties
Globularity: 0.112285	Sterimol/B1: 2.15957	Sterimol/B2: 3.28527	Sterimol/B3: 4.78472
Sterimol/B4: 5.08562	Sterimol/L: 13.4007

Surface and Volume Properties
Accessible surface: 458.54	Positive charged surface: 261.404	Negative charged surface: 197.136	Volume: 219.625
Hydrophobic surface: 366.163	Hydrophilic surface: 92.377

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