MMsINC Database Search


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MMsINC code: MMs00135527

Type: Neutral
Formula: C₁₅H₁₇ClN₂O₃

SMILES:

Clc1ccccc1-c1noc(C)c1C(=O)NC(COC)C

InChI:

InChI=1/C15H17ClN2O3/c1-9(8-20-3)17-15(19)13-10(2)21-18-14(13)11-6-4-5-7-12(11)16/h4-7,9H,8H2,1-3H3,(H,17,19)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.0601 kcal/mol

Physical Properties
Molecular Weight: 308.765 g/mol	logS: -4.09007	SlogP: 3.06812	Reactive groups: 0

Topological Properties
Globularity: 0.241504	Sterimol/B1: 2.45269	Sterimol/B2: 3.87854	Sterimol/B3: 4.97523
Sterimol/B4: 9.46456	Sterimol/L: 12.1353

Surface and Volume Properties
Accessible surface: 542.546	Positive charged surface: 321.829	Negative charged surface: 220.717	Volume: 286.125
Hydrophobic surface: 473.98	Hydrophilic surface: 68.566

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.