MMsINC Database Search


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MMsINC code: MMs00875105

Type: Neutral
Formula: C₂₀H₁₈ClNO₃

SMILES:

Clc1ccccc1CN1Cc2c3OC(=O)C=C(c3ccc2OC1)CC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.786 kcal/mol

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

Topological Properties
Globularity: 0.0571624	Sterimol/B1: 3.01178	Sterimol/B2: 3.54628	Sterimol/B3: 4.7061
Sterimol/B4: 6.53193	Sterimol/L: 17.3835

Surface and Volume Properties
Accessible surface: 575.913	Positive charged surface: 331.815	Negative charged surface: 244.098	Volume: 328.75
Hydrophobic surface: 465.509	Hydrophilic surface: 110.404

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.