MMsINC Database Search


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MMsINC code: MMs02109995

Type: Neutral
Formula: C₁₄H₁₀Cl₂O₃

SMILES:

Clc1cc(Cl)ccc1Cc1c(O)c(ccc1O)C=O

InChI:

InChI=1/C14H10Cl2O3/c15-10-3-1-8(12(16)6-10)5-11-13(18)4-2-9(7-17)14(11)19/h1-4,6-7,18-19H,5H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.2587 kcal/mol

Physical Properties
Molecular Weight: 297.137 g/mol	logS: -3.9386	SlogP: 3.80787	Reactive groups: 1

Topological Properties
Globularity: 0.205133	Sterimol/B1: 2.44521	Sterimol/B2: 3.18046	Sterimol/B3: 5.74165
Sterimol/B4: 5.89493	Sterimol/L: 13.2383

Surface and Volume Properties
Accessible surface: 474.4	Positive charged surface: 210.855	Negative charged surface: 263.544	Volume: 247.375
Hydrophobic surface: 340.789	Hydrophilic surface: 133.611

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.