MMsINC Database Search


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MMsINC code: MMs01373321

Type: Neutral
Formula: C₂₁H₁₈ClNO₃

SMILES:

Clc1cc(NC(=O)c2ccc(OCc3ccccc3)cc2)c(OC)cc1

InChI:

InChI=1/C21H18ClNO3/c1-25-20-12-9-17(22)13-19(20)23-21(24)16-7-10-18(11-8-16)26-14-15-5-3-2-4-6-15/h2-13H,14H2,1H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.042 kcal/mol

Physical Properties
Molecular Weight: 367.832 g/mol	logS: -5.95782	SlogP: 5.4463	Reactive groups: 0

Topological Properties
Globularity: 0.025368	Sterimol/B1: 2.41767	Sterimol/B2: 3.20361	Sterimol/B3: 3.80318
Sterimol/B4: 8.49812	Sterimol/L: 20.4133

Surface and Volume Properties
Accessible surface: 654.248	Positive charged surface: 362.391	Negative charged surface: 291.857	Volume: 346.75
Hydrophobic surface: 606.957	Hydrophilic surface: 47.291

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.