MMsINC Database Search


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MMsINC code: MMs02612453

Type: Neutral
Formula: C₁₆H₁₅ClN₂O₂

SMILES:

Clc1nc(ccc1)COc1ccc(cc1)C(=O)NC1CC1

InChI:

InChI=1/C16H15ClN2O2/c17-15-3-1-2-13(18-15)10-21-14-8-4-11(5-9-14)16(20)19-12-6-7-12/h1-5,8-9,12H,6-7,10H2,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.1873 kcal/mol

Physical Properties
Molecular Weight: 302.761 g/mol	logS: -3.842	SlogP: 3.4726	Reactive groups: 0

Topological Properties
Globularity: 0.0115743	Sterimol/B1: 2.72824	Sterimol/B2: 2.91079	Sterimol/B3: 3.769
Sterimol/B4: 5.91395	Sterimol/L: 18.3342

Surface and Volume Properties
Accessible surface: 559.306	Positive charged surface: 290.31	Negative charged surface: 268.996	Volume: 280.5
Hydrophobic surface: 449.712	Hydrophilic surface: 109.594

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