MMsINC Database Search


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MMsINC code: MMs02673726

Type: Neutral
Formula: C₁₃H₁₃ClN₂O₂

SMILES:

Clc1cccc(C)c1NC(=O)NCc1occc1

InChI:

InChI=1/C13H13ClN2O2/c1-9-4-2-6-11(14)12(9)16-13(17)15-8-10-5-3-7-18-10/h2-7H,8H2,1H3,(H2,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.6663 kcal/mol

Physical Properties
Molecular Weight: 264.712 g/mol	logS: -3.84242	SlogP: 3.82952	Reactive groups: 0

Topological Properties
Globularity: 0.0402982	Sterimol/B1: 2.11623	Sterimol/B2: 2.73047	Sterimol/B3: 3.43056
Sterimol/B4: 7.17747	Sterimol/L: 15.4699

Surface and Volume Properties
Accessible surface: 491.289	Positive charged surface: 244.775	Negative charged surface: 246.514	Volume: 243.125
Hydrophobic surface: 420.561	Hydrophilic surface: 70.728

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.