MMsINC Database Search


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MMsINC code: MMs01258334

Type: Neutral
Formula: C₁₈H₂₀ClNO₃

SMILES:

Clc1cc(NC(=O)CCOc2ccccc2OCC)c(cc1)C

InChI:

InChI=1/C18H20ClNO3/c1-3-22-16-6-4-5-7-17(16)23-11-10-18(21)20-15-12-14(19)9-8-13(15)2/h4-9,12H,3,10-11H2,1-2H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.3604 kcal/mol

Physical Properties
Molecular Weight: 333.815 g/mol	logS: -4.58596	SlogP: 4.45472	Reactive groups: 0

Topological Properties
Globularity: 0.0167346	Sterimol/B1: 1.99268	Sterimol/B2: 2.79723	Sterimol/B3: 3.30221
Sterimol/B4: 8.51199	Sterimol/L: 17.6044

Surface and Volume Properties
Accessible surface: 623.132	Positive charged surface: 367.992	Negative charged surface: 255.14	Volume: 317.25
Hydrophobic surface: 554.864	Hydrophilic surface: 68.268

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.