MMsINC Database Search


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MMsINC code: MMs00870904

Type: Neutral
Formula: C₂₅H₂₀ClNO₃

SMILES:

Clc1ccccc1CN1Cc2c(OC1)c(c1OC(=O)C=C(c1c2)c1ccccc1)C

InChI:

InChI=1/C25H20ClNO3/c1-16-24-19(14-27(15-29-24)13-18-9-5-6-10-22(18)26)11-21-20(12-23(28)30-25(16)21)17-7-3-2-4-8-17/h2-12H,13-15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.842 kcal/mol

Physical Properties
Molecular Weight: 417.892 g/mol	logS: -6.98732	SlogP: 5.70131	Reactive groups: 0

Topological Properties
Globularity: 0.0724666	Sterimol/B1: 2.0816	Sterimol/B2: 3.50657	Sterimol/B3: 4.48954
Sterimol/B4: 9.69381	Sterimol/L: 17.0343

Surface and Volume Properties
Accessible surface: 668.919	Positive charged surface: 380.202	Negative charged surface: 288.717	Volume: 387.875
Hydrophobic surface: 585.066	Hydrophilic surface: 83.853

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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.