MMsINC Database Search


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MMsINC code: MMs03123501

Type: Neutral
Formula: C₁₄H₁₀ClNO₄

SMILES:

Clc1cc(NC(=O)\C=C/c2occc2)c(cc1)C(O)=O

InChI:

InChI=1/C14H10ClNO4/c15-9-3-5-11(14(18)19)12(8-9)16-13(17)6-4-10-2-1-7-20-10/h1-8H,(H,16,17)(H,18,19)/b6-4-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.3166 kcal/mol

Physical Properties
Molecular Weight: 291.69 g/mol	logS: -4.31595	SlogP: 3.2831	Reactive groups: 0

Topological Properties
Globularity: 0.106852	Sterimol/B1: 3.27662	Sterimol/B2: 4.30536	Sterimol/B3: 4.64065
Sterimol/B4: 5.55158	Sterimol/L: 12.703

Surface and Volume Properties
Accessible surface: 496.631	Positive charged surface: 238.48	Negative charged surface: 258.151	Volume: 247.625
Hydrophobic surface: 383.236	Hydrophilic surface: 113.395

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

MMs03123502
PUBCHEM-ZINC04470659