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MMsINC code: MMs03909366

Type: Neutral
Formula: C₁₆H₁₁Cl₂NO₃

SMILES:

Clc1cc(Cl)ccc1\C=C/C(=O)Nc1ccccc1C(O)=O

InChI:

InChI=1/C16H11Cl2NO3/c17-11-7-5-10(13(18)9-11)6-8-15(20)19-14-4-2-1-3-12(14)16(21)22/h1-9H,(H,19,20)(H,21,22)/b8-6-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.7966 kcal/mol

Physical Properties
Molecular Weight: 336.174 g/mol	logS: -5.29867	SlogP: 4.3435	Reactive groups: 0

Topological Properties
Globularity: 0.103497	Sterimol/B1: 2.75701	Sterimol/B2: 3.56599	Sterimol/B3: 4.5291
Sterimol/B4: 6.90728	Sterimol/L: 13.7357

Surface and Volume Properties
Accessible surface: 534.058	Positive charged surface: 236.803	Negative charged surface: 297.255	Volume: 283.375
Hydrophobic surface: 433.945	Hydrophilic surface: 100.113

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs03909367
PUBCHEM-ZINC07002812