MMsINC Database Search


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MMsINC code: MMs00605855

Type: Neutral
Formula: C₁₇H₁₈ClNO₃

SMILES:

Clc1cc(NC(=O)COc2cccc(C)c2C)c(OC)cc1

InChI:

InChI=1/C17H18ClNO3/c1-11-5-4-6-15(12(11)2)22-10-17(20)19-14-9-13(18)7-8-16(14)21-3/h4-9H,10H2,1-3H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.939 kcal/mol

Physical Properties
Molecular Weight: 319.788 g/mol	logS: -4.85075	SlogP: 3.98294	Reactive groups: 0

Topological Properties
Globularity: 0.0226066	Sterimol/B1: 2.7198	Sterimol/B2: 3.35465	Sterimol/B3: 5.43853
Sterimol/B4: 5.52545	Sterimol/L: 16.6133

Surface and Volume Properties
Accessible surface: 580.975	Positive charged surface: 345.94	Negative charged surface: 235.035	Volume: 302
Hydrophobic surface: 529.816	Hydrophilic surface: 51.159

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.