MMsINC Database Search


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MMsINC code: MMs02130163

Type: Neutral
Formula: C₁₇H₁₂Cl₂O₃

SMILES:

Clc1cc(ccc1Cl)CC=1C(Oc2c(ccc(O)c2)C=1C)=O

InChI:

InChI=1/C17H12Cl2O3/c1-9-12-4-3-11(20)8-16(12)22-17(21)13(9)6-10-2-5-14(18)15(19)7-10/h2-5,7-8,20H,6H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.3733 kcal/mol

Physical Properties
Molecular Weight: 335.186 g/mol	logS: -6.04699	SlogP: 4.63417	Reactive groups: 0

Topological Properties
Globularity: 0.12622	Sterimol/B1: 2.51451	Sterimol/B2: 2.9722	Sterimol/B3: 5.67451
Sterimol/B4: 6.43408	Sterimol/L: 15.3401

Surface and Volume Properties
Accessible surface: 519.56	Positive charged surface: 222.149	Negative charged surface: 297.411	Volume: 286.25
Hydrophobic surface: 420.017	Hydrophilic surface: 99.543

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.