MMsINC Database Search


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MMsINC code: MMs01789831

Type: Neutral
Formula: C₂₀H₁₇Cl₂NO₃

SMILES:

Clc1cc(ccc1Cl)CN1Cc2c3OC(=O)C(C)=C(c3ccc2OC1)C

InChI:

InChI=1/C20H17Cl2NO3/c1-11-12(2)20(24)26-19-14(11)4-6-18-15(19)9-23(10-25-18)8-13-3-5-16(21)17(22)7-13/h3-7H,8-10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.7392 kcal/mol

Physical Properties
Molecular Weight: 390.266 g/mol	logS: -6.131	SlogP: 5.5907	Reactive groups: 0

Topological Properties
Globularity: 0.0519836	Sterimol/B1: 3.7204	Sterimol/B2: 3.94066	Sterimol/B3: 4.54514
Sterimol/B4: 6.10309	Sterimol/L: 18.3281

Surface and Volume Properties
Accessible surface: 607.711	Positive charged surface: 309.531	Negative charged surface: 298.18	Volume: 341
Hydrophobic surface: 523.995	Hydrophilic surface: 83.716

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: 1

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Ions/Tautomers related molecules: no related molecules available.