MMsINC Database Search


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MMsINC code: MMs02566417

Type: Neutral
Formula: C₂₄H₁₈Cl₂O₄

SMILES:

Clc1cccc(Cl)c1COc1cc2OC=C(Oc3cc(ccc3C)C)C(=O)c2cc1

InChI:

InChI=1/C24H18Cl2O4/c1-14-6-7-15(2)21(10-14)30-23-13-29-22-11-16(8-9-17(22)24(23)27)28-12-18-19(25)4-3-5-20(18)26/h3-11,13H,12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.16 kcal/mol

Physical Properties
Molecular Weight: 441.31 g/mol	logS: -8.22178	SlogP: 6.95114	Reactive groups: 1

Topological Properties
Globularity: 0.0562674	Sterimol/B1: 2.27779	Sterimol/B2: 3.82625	Sterimol/B3: 4.45113
Sterimol/B4: 7.29423	Sterimol/L: 20.5839

Surface and Volume Properties
Accessible surface: 693.653	Positive charged surface: 324.996	Negative charged surface: 368.657	Volume: 391.5
Hydrophobic surface: 647.252	Hydrophilic surface: 46.401

Pharmacophoric Properties
Hydrogen bond donors: 0	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.