MMsINC Database Search


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MMsINC code: MMs02612499

Type: Neutral
Formula: C₁₅H₁₅ClN₂O₃

SMILES:

Clc1nccc(c1)COc1ccc(cc1)C(=O)N(OC)C

InChI:

InChI=1/C15H15ClN2O3/c1-18(20-2)15(19)12-3-5-13(6-4-12)21-10-11-7-8-17-14(16)9-11/h3-9H,10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.583 kcal/mol

Physical Properties
Molecular Weight: 306.749 g/mol	logS: -3.28527	SlogP: 3.2138	Reactive groups: 1

Topological Properties
Globularity: 0.0548532	Sterimol/B1: 3.01176	Sterimol/B2: 4.09064	Sterimol/B3: 4.722
Sterimol/B4: 4.80457	Sterimol/L: 16.7344

Surface and Volume Properties
Accessible surface: 547.588	Positive charged surface: 338.77	Negative charged surface: 208.817	Volume: 279.75
Hydrophobic surface: 474.107	Hydrophilic surface: 73.481

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.