MMsINC Database Search


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MMsINC code: MMs02274057

Type: Neutral
Formula: C₁₄H₁₀Cl₂O₃

SMILES:

Clc1ccc(cc1)C(Oc1ccc(Cl)cc1)C(O)=O

InChI:

InChI=1/C14H10Cl2O3/c15-10-3-1-9(2-4-10)13(14(17)18)19-12-7-5-11(16)6-8-12/h1-8,13H,(H,17,18)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.0063 kcal/mol

Physical Properties
Molecular Weight: 297.137 g/mol	logS: -4.66758	SlogP: 4.2936	Reactive groups: 0

Topological Properties
Globularity: 0.105017	Sterimol/B1: 2.43827	Sterimol/B2: 3.8004	Sterimol/B3: 4.72165
Sterimol/B4: 5.1107	Sterimol/L: 16.2908

Surface and Volume Properties
Accessible surface: 499.837	Positive charged surface: 195.313	Negative charged surface: 304.524	Volume: 252.125
Hydrophobic surface: 420.315	Hydrophilic surface: 79.522

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs02274058
NCID-ZINC01628219