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MMsINC code: MMs02544240

Type: Neutral
Formula: C₁₄H₁₀Cl₂O₃

SMILES:

Clc1c(OCc2cc(ccc2)C(O)=O)cccc1Cl

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.957 kcal/mol

Physical Properties
Molecular Weight: 297.137 g/mol	logS: -4.64114	SlogP: 4.537	Reactive groups: 0

Topological Properties
Globularity: 0.0923234	Sterimol/B1: 2.40364	Sterimol/B2: 4.22872	Sterimol/B3: 4.26356
Sterimol/B4: 6.20899	Sterimol/L: 15.0541

Surface and Volume Properties
Accessible surface: 503.272	Positive charged surface: 217.106	Negative charged surface: 286.167	Volume: 251
Hydrophobic surface: 401.598	Hydrophilic surface: 101.674

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

MMs02544241
OAKWOOD-ZINC02521419