MMsINC Database Search


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MMsINC code: MMs01046594

Type: Neutral
Formula: C₁₆H₁₅ClN₂O₂

SMILES:

Clc1ccccc1NC(=O)N1CC(Oc2c1cccc2)C

InChI:

InChI=1/C16H15ClN2O2/c1-11-10-19(14-8-4-5-9-15(14)21-11)16(20)18-13-7-3-2-6-12(13)17/h2-9,11H,10H2,1H3,(H,18,20)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.1222 kcal/mol

Physical Properties
Molecular Weight: 302.761 g/mol	logS: -4.40678	SlogP: 4.1594	Reactive groups: 0

Topological Properties
Globularity: 0.0330414	Sterimol/B1: 2.13699	Sterimol/B2: 2.64759	Sterimol/B3: 3.57033
Sterimol/B4: 8.88825	Sterimol/L: 14.6202

Surface and Volume Properties
Accessible surface: 520.272	Positive charged surface: 286.276	Negative charged surface: 233.996	Volume: 274
Hydrophobic surface: 472.2	Hydrophilic surface: 48.072

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.