MMsINC Database Search


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MMsINC code: MMs00871279

Type: Neutral
Formula: C₂₃H₂₃ClO₄

SMILES:

Clc1ccc(cc1)COc1ccc2c(OC(=O)C(CCCC)=C2C)c1C(=O)C

InChI:

InChI=1/C23H23ClO4/c1-4-5-6-19-14(2)18-11-12-20(21(15(3)25)22(18)28-23(19)26)27-13-16-7-9-17(24)10-8-16/h7-12H,4-6,13H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.602 kcal/mol

Physical Properties
Molecular Weight: 398.886 g/mol	logS: -7.52885	SlogP: 6.2707	Reactive groups: 0

Topological Properties
Globularity: 0.0485292	Sterimol/B1: 2.38468	Sterimol/B2: 4.9017	Sterimol/B3: 5.15298
Sterimol/B4: 5.30469	Sterimol/L: 21.8311

Surface and Volume Properties
Accessible surface: 685.471	Positive charged surface: 377.921	Negative charged surface: 307.549	Volume: 381.125
Hydrophobic surface: 575.3	Hydrophilic surface: 110.171

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.