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MMsINC code: MMs03194077

Type: Neutral
Formula: C₁₅H₁₄ClNO₅

SMILES:

Clc1ccc(NC(=O)C2CC=CCC2C(O)=O)cc1C(O)=O

InChI:

InChI=1/C15H14ClNO5/c16-12-6-5-8(7-11(12)15(21)22)17-13(18)9-3-1-2-4-10(9)14(19)20/h1-2,5-7,9-10H,3-4H2,(H,17,18)(H,19,20)(H,21,22)/t9-,10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.66 kcal/mol

Physical Properties
Molecular Weight: 323.732 g/mol	logS: -2.21796	SlogP: 2.6437	Reactive groups: 0

Topological Properties
Globularity: 0.125161	Sterimol/B1: 2.34242	Sterimol/B2: 2.89701	Sterimol/B3: 4.5952
Sterimol/B4: 6.45093	Sterimol/L: 15.359

Surface and Volume Properties
Accessible surface: 518.702	Positive charged surface: 293.112	Negative charged surface: 225.59	Volume: 274.5
Hydrophobic surface: 303.455	Hydrophilic surface: 215.247

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs03194078
PUBCHEM-ZINC05051030