MMsINC Database Search


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MMsINC code: MMs00995055

Type: Neutral
Formula: C₂₂H₁₇ClN₂O₄

SMILES:

Clc1cc(ccc1OC)C(=O)Nc1cc(O)c(cc1)-c1oc2c(n1)cc(cc2)C

InChI:

InChI=1/C22H17ClN2O4/c1-12-3-7-20-17(9-12)25-22(29-20)15-6-5-14(11-18(15)26)24-21(27)13-4-8-19(28-2)16(23)10-13/h3-11,26H,1-2H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.381 kcal/mol

Physical Properties
Molecular Weight: 408.841 g/mol	logS: -7.56718	SlogP: 5.42312	Reactive groups: 0

Topological Properties
Globularity: 0.00682425	Sterimol/B1: 2.26931	Sterimol/B2: 2.85893	Sterimol/B3: 3.04458
Sterimol/B4: 6.24787	Sterimol/L: 23.1984

Surface and Volume Properties
Accessible surface: 683.656	Positive charged surface: 392.71	Negative charged surface: 290.946	Volume: 365.875
Hydrophobic surface: 563.985	Hydrophilic surface: 119.671

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.