MMsINC Database Search


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MMsINC code: MMs03293755

Type: Neutral
Formula: C₂₂H₂₇ClO₃

SMILES:

Clc1ccc(cc1)Cc1ccc(OC(CC)(C(OCCCC)=O)C)cc1

InChI:

InChI=1/C22H27ClO3/c1-4-6-15-25-21(24)22(3,5-2)26-20-13-9-18(10-14-20)16-17-7-11-19(23)12-8-17/h7-14H,4-6,15-16H2,1-3H3/t22-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.497 kcal/mol

Physical Properties
Molecular Weight: 374.908 g/mol	logS: -6.59449	SlogP: 5.82157	Reactive groups: 0

Topological Properties
Globularity: 0.104992	Sterimol/B1: 2.56568	Sterimol/B2: 3.64498	Sterimol/B3: 4.75144
Sterimol/B4: 9.39352	Sterimol/L: 16.254

Surface and Volume Properties
Accessible surface: 687.861	Positive charged surface: 420.416	Negative charged surface: 267.445	Volume: 376.25
Hydrophobic surface: 611.405	Hydrophilic surface: 76.456

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.