MMsINC Database Search


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MMsINC code: MMs00057372

Type: Neutral
Formula: C₂₇H₁₈Cl₂O₂

SMILES:

Clc1cc(ccc1Cl)C(c1c2c(ccc1O)cccc2)c1c2c(ccc1O)cccc2

InChI:

InChI=1/C27H18Cl2O2/c28-21-12-9-18(15-22(21)29)25(26-19-7-3-1-5-16(19)10-13-23(26)30)27-20-8-4-2-6-17(20)11-14-24(27)31/h1-15,25,30-31H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=178.458 kcal/mol

Physical Properties
Molecular Weight: 445.345 g/mol	logS: -9.33071	SlogP: 7.8912	Reactive groups: 0

Topological Properties
Globularity: 0.340313	Sterimol/B1: 3.48403	Sterimol/B2: 6.03985	Sterimol/B3: 6.73401
Sterimol/B4: 8.11883	Sterimol/L: 13.1451

Surface and Volume Properties
Accessible surface: 626.612	Positive charged surface: 273.744	Negative charged surface: 342.225	Volume: 397.375
Hydrophobic surface: 598.035	Hydrophilic surface: 28.577

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0

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Ions/Tautomers related molecules: no related molecules available.