MMsINC Database Search


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MMsINC code: MMs01632252

Type: Neutral
Formula: C₁₆H₁₆ClNO₂

SMILES:

Clc1cc(ccc1)CNC(=O)C(Oc1ccccc1)C

InChI:

InChI=1/C16H16ClNO2/c1-12(20-15-8-3-2-4-9-15)16(19)18-11-13-6-5-7-14(17)10-13/h2-10,12H,11H2,1H3,(H,18,19)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.4491 kcal/mol

Physical Properties
Molecular Weight: 289.762 g/mol	logS: -4.43723	SlogP: 3.6901	Reactive groups: 0

Topological Properties
Globularity: 0.0758649	Sterimol/B1: 1.96931	Sterimol/B2: 3.08877	Sterimol/B3: 5.46125
Sterimol/B4: 5.46763	Sterimol/L: 16.5767

Surface and Volume Properties
Accessible surface: 541.949	Positive charged surface: 280.281	Negative charged surface: 261.668	Volume: 278.375
Hydrophobic surface: 471.917	Hydrophilic surface: 70.032

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.