MMsINC Database Search


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MMsINC code: MMs00995499

Type: Neutral
Formula: C₂₂H₂₂ClNO₃

SMILES:

Clc1cc(ccc1)CN1Cc2c(OC1)c(c1OC(=O)C(CC)=C(c1c2)C)C

InChI:

InChI=1/C22H22ClNO3/c1-4-18-13(2)19-9-16-11-24(10-15-6-5-7-17(23)8-15)12-26-20(16)14(3)21(19)27-22(18)25/h5-9H,4,10-12H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.7282 kcal/mol

Physical Properties
Molecular Weight: 383.875 g/mol	logS: -6.0724	SlogP: 5.63582	Reactive groups: 0

Topological Properties
Globularity: 0.0580147	Sterimol/B1: 3.58177	Sterimol/B2: 4.02693	Sterimol/B3: 4.86237
Sterimol/B4: 5.89719	Sterimol/L: 18.5243

Surface and Volume Properties
Accessible surface: 633.954	Positive charged surface: 372.946	Negative charged surface: 261.008	Volume: 359.625
Hydrophobic surface: 539.254	Hydrophilic surface: 94.7

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.