MMsINC Database Search


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MMsINC code: MMs01635634

Type: Neutral
Formula: C₁₆H₁₆ClNO₃

SMILES:

Clc1ccccc1CC(=O)Nc1cc(OC)ccc1OC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.5865 kcal/mol

Physical Properties
Molecular Weight: 305.761 g/mol	logS: -4.25139	SlogP: 3.53837	Reactive groups: 0

Topological Properties
Globularity: 0.0575776	Sterimol/B1: 2.56364	Sterimol/B2: 3.46384	Sterimol/B3: 4.77632
Sterimol/B4: 9.35173	Sterimol/L: 14.1233

Surface and Volume Properties
Accessible surface: 552.081	Positive charged surface: 359.419	Negative charged surface: 192.662	Volume: 281.75
Hydrophobic surface: 504.034	Hydrophilic surface: 48.047

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.