MMsINC Database Search


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MMsINC code: MMs02091690

Type: Neutral
Formula: C₂₂H₁₅ClO₃

SMILES:

Clc1ccc(cc1)C=1C(Oc2c(ccc(O)c2)C=1Cc1ccccc1)=O

InChI:

InChI=1/C22H15ClO3/c23-16-8-6-15(7-9-16)21-19(12-14-4-2-1-3-5-14)18-11-10-17(24)13-20(18)26-22(21)25/h1-11,13,24H,12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.097 kcal/mol

Physical Properties
Molecular Weight: 362.812 g/mol	logS: -7.07324	SlogP: 5.11807	Reactive groups: 0

Topological Properties
Globularity: 0.147567	Sterimol/B1: 2.39901	Sterimol/B2: 2.75758	Sterimol/B3: 4.58478
Sterimol/B4: 9.38798	Sterimol/L: 16.0485

Surface and Volume Properties
Accessible surface: 568.933	Positive charged surface: 275.026	Negative charged surface: 293.908	Volume: 331.375
Hydrophobic surface: 461.672	Hydrophilic surface: 107.261

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.