MMsINC Database Search


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MMsINC code: MMs03680770

Type: Neutral
Formula: C₁₆H₁₆ClNO₃

SMILES:

Clc1cc(cc(OCc2ccccc2)c1OCC)C(=O)N

InChI:

InChI=1/C16H16ClNO3/c1-2-20-15-13(17)8-12(16(18)19)9-14(15)21-10-11-6-4-3-5-7-11/h3-9H,2,10H2,1H3,(H2,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.9043 kcal/mol

Physical Properties
Molecular Weight: 305.761 g/mol	logS: -4.56716	SlogP: 3.683	Reactive groups: 0

Topological Properties
Globularity: 0.0757422	Sterimol/B1: 2.0973	Sterimol/B2: 3.54992	Sterimol/B3: 3.63981
Sterimol/B4: 9.50039	Sterimol/L: 14.9664

Surface and Volume Properties
Accessible surface: 556.038	Positive charged surface: 314.149	Negative charged surface: 241.889	Volume: 283.625
Hydrophobic surface: 414.934	Hydrophilic surface: 141.104

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.