MMsINC Database Search


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MMsINC code: MMs01305801

Type: Neutral
Formula: C₁₄H₁₀Cl₂O₃

SMILES:

Clc1cc(Cl)ccc1C(Oc1cc(OC)ccc1)=O

InChI:

InChI=1/C14H10Cl2O3/c1-18-10-3-2-4-11(8-10)19-14(17)12-6-5-9(15)7-13(12)16/h2-8H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.289 kcal/mol

Physical Properties
Molecular Weight: 297.137 g/mol	logS: -5.0179	SlogP: 4.2212	Reactive groups: 0

Topological Properties
Globularity: 0.057014	Sterimol/B1: 2.66856	Sterimol/B2: 2.6967	Sterimol/B3: 4.66663
Sterimol/B4: 5.56815	Sterimol/L: 16.2071

Surface and Volume Properties
Accessible surface: 502.675	Positive charged surface: 244.596	Negative charged surface: 258.079	Volume: 251.75
Hydrophobic surface: 472.003	Hydrophilic surface: 30.672

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.