MMsINC Database Search


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MMsINC code: MMs02101658

Type: Neutral
Formula: C₁₅H₁₆ClNO₂

SMILES:

Clc1cc(ccc1)C(n1cccc1)CC(OCC)=O

InChI:

InChI=1/C15H16ClNO2/c1-2-19-15(18)11-14(17-8-3-4-9-17)12-6-5-7-13(16)10-12/h3-10,14H,2,11H2,1H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.9979 kcal/mol

Physical Properties
Molecular Weight: 277.751 g/mol	logS: -2.8416	SlogP: 3.7796	Reactive groups: 1

Topological Properties
Globularity: 0.153328	Sterimol/B1: 2.55074	Sterimol/B2: 4.36817	Sterimol/B3: 4.42736
Sterimol/B4: 7.354	Sterimol/L: 14.7504

Surface and Volume Properties
Accessible surface: 519.366	Positive charged surface: 283.236	Negative charged surface: 236.13	Volume: 265.5
Hydrophobic surface: 451.355	Hydrophilic surface: 68.011

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.