MMsINC Database Search


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MMsINC code: MMs01580880

Type: Neutral
Formula: C₁₆H₁₆ClNO₃

SMILES:

Clc1cc(ccc1)CNC(=O)c1ccc(OC)cc1OC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.281 kcal/mol

Physical Properties
Molecular Weight: 305.761 g/mol	logS: -4.13396	SlogP: 3.5536	Reactive groups: 0

Topological Properties
Globularity: 0.0574879	Sterimol/B1: 1.969	Sterimol/B2: 3.67615	Sterimol/B3: 4.68162
Sterimol/B4: 8.80916	Sterimol/L: 15.1754

Surface and Volume Properties
Accessible surface: 565.286	Positive charged surface: 353.95	Negative charged surface: 211.336	Volume: 286.125
Hydrophobic surface: 508.235	Hydrophilic surface: 57.051

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.