MMsINC Database Search


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MMsINC code: MMs00630275

Type: Neutral
Formula: C₁₆H₁₆ClNO₃

SMILES:

Clc1ccccc1CNC(=O)c1cccc(OC)c1OC

InChI:

InChI=1/C16H16ClNO3/c1-20-14-9-5-7-12(15(14)21-2)16(19)18-10-11-6-3-4-8-13(11)17/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)=80.5742 kcal/mol

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

Topological Properties
Globularity: 0.0583443	Sterimol/B1: 3.46753	Sterimol/B2: 3.92474	Sterimol/B3: 4.77831
Sterimol/B4: 6.00608	Sterimol/L: 16.717

Surface and Volume Properties
Accessible surface: 543.012	Positive charged surface: 340.854	Negative charged surface: 202.158	Volume: 285.75
Hydrophobic surface: 498.606	Hydrophilic surface: 44.406

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.