MMsINC Database Search


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MMsINC code: MMs01789404

Type: Neutral
Formula: C₂₀H₁₈ClNO₃

SMILES:

Clc1cc(ccc1)CN1Cc2c3OC(=O)C=C(c3ccc2OC1)CC

InChI:

InChI=1/C20H18ClNO3/c1-2-14-9-19(23)25-20-16(14)6-7-18-17(20)11-22(12-24-18)10-13-4-3-5-15(21)8-13/h3-9H,2,10-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.4572 kcal/mol

Physical Properties
Molecular Weight: 355.821 g/mol	logS: -5.89498	SlogP: 4.9373	Reactive groups: 0

Topological Properties
Globularity: 0.0534513	Sterimol/B1: 2.97878	Sterimol/B2: 3.51192	Sterimol/B3: 5.3642
Sterimol/B4: 6.52679	Sterimol/L: 17.3979

Surface and Volume Properties
Accessible surface: 594.313	Positive charged surface: 331.586	Negative charged surface: 262.726	Volume: 328
Hydrophobic surface: 476.092	Hydrophilic surface: 118.221

Pharmacophoric Properties
Hydrogen bond donors: 0	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.