MMsINC Database Search


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MMsINC code: MMs00919746

Type: Neutral
Formula: C₁₄H₁₅ClN₂O₂

SMILES:

Clc1ccc(cc1)-c1onc(c1)C(=O)NCCCC

InChI:

InChI=1/C14H15ClN2O2/c1-2-3-8-16-14(18)12-9-13(19-17-12)10-4-6-11(15)7-5-10/h4-7,9H,2-3,8H2,1H3,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.7168 kcal/mol

Physical Properties
Molecular Weight: 278.739 g/mol	logS: -4.50395	SlogP: 3.5249	Reactive groups: 0

Topological Properties
Globularity: 0.007862	Sterimol/B1: 2.37556	Sterimol/B2: 2.37843	Sterimol/B3: 3.14816
Sterimol/B4: 4.44246	Sterimol/L: 19.9665

Surface and Volume Properties
Accessible surface: 531.624	Positive charged surface: 288.068	Negative charged surface: 243.556	Volume: 261.625
Hydrophobic surface: 424.444	Hydrophilic surface: 107.18

Pharmacophoric Properties
Hydrogen bond donors: 1	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.