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MMsINC code: MMs02855823

Type: Neutral
Formula: C₁₀H₁₀ClNO₄

SMILES:

Clc1ccc(cc1C(O)=O)CC(N)C(O)=O

InChI:

InChI=1/C10H10ClNO4/c11-7-2-1-5(3-6(7)9(13)14)4-8(12)10(15)16/h1-3,8H,4,12H2,(H,13,14)(H,15,16)/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.0164 kcal/mol

Physical Properties
Molecular Weight: 243.646 g/mol	logS: -1.8108	SlogP: 0.99257	Reactive groups: 0

Topological Properties
Globularity: 0.0571171	Sterimol/B1: 2.76627	Sterimol/B2: 2.87628	Sterimol/B3: 3.28296
Sterimol/B4: 6.19306	Sterimol/L: 12.9717

Surface and Volume Properties
Accessible surface: 419.538	Positive charged surface: 217.498	Negative charged surface: 202.04	Volume: 202.25
Hydrophobic surface: 193.808	Hydrophilic surface: 225.73

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	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

MMs02855824
PUBCHEM-ZINC02020465