MMsINC Database Search


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MMsINC code: MMs01510614

Type: Neutral
Formula: C₁₆H₁₆ClNO₃

SMILES:

Clc1cc(OCC(=O)NCc2ccccc2OC)ccc1

InChI:

InChI=1/C16H16ClNO3/c1-20-15-8-3-2-5-12(15)10-18-16(19)11-21-14-7-4-6-13(17)9-14/h2-9H,10-11H2,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.0159 kcal/mol

Physical Properties
Molecular Weight: 305.761 g/mol	logS: -4.1604	SlogP: 3.3102	Reactive groups: 0

Topological Properties
Globularity: 0.0777659	Sterimol/B1: 2.20354	Sterimol/B2: 2.88845	Sterimol/B3: 5.9435
Sterimol/B4: 7.07106	Sterimol/L: 16.7288

Surface and Volume Properties
Accessible surface: 575.412	Positive charged surface: 337.484	Negative charged surface: 237.928	Volume: 284.5
Hydrophobic surface: 509.744	Hydrophilic surface: 65.668

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.