MMsINC Database Search


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MMsINC code: MMs00851195

Type: Neutral
Formula: C₁₄H₁₅ClN₂O₃

SMILES:

Clc1cc(ccc1)-c1onc(c1)C(=O)NC(COC)C

InChI:

InChI=1/C14H15ClN2O3/c1-9(8-19-2)16-14(18)12-7-13(20-17-12)10-4-3-5-11(15)6-10/h3-7,9H,8H2,1-2H3,(H,16,18)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.2912 kcal/mol

Physical Properties
Molecular Weight: 294.738 g/mol	logS: -3.9296	SlogP: 2.7597	Reactive groups: 0

Topological Properties
Globularity: 0.0221729	Sterimol/B1: 2.22057	Sterimol/B2: 2.77827	Sterimol/B3: 4.21067
Sterimol/B4: 5.69739	Sterimol/L: 17.4201

Surface and Volume Properties
Accessible surface: 540.748	Positive charged surface: 313.399	Negative charged surface: 227.349	Volume: 270.375
Hydrophobic surface: 445.74	Hydrophilic surface: 95.008

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.